2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,2-dimethoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methoxybenzene;(3S,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine;(3R,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine

C133H213Cl2FN2O17S6 — CID 157077331

IUPAC2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,2-dimethoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methoxybenzene;(3S,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine;(3R,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine
SMILESCOc1ccc(CCC2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1Cl.COc1ccc(CCC2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1F.COc1ccc(CCC2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1OC.COc1ccc(Cl)cc1CCC1CCC(CS(=O)(=O)C(C)(C)C)CC1.C[C@@H]1C[C@@H](C)CN(c2ccc(CCC3CCC(CS(=O)(=O)C(C)(C)C)CC3)cc2)C1.C[C@@H]1C[C@H](C)CN(c2ccc(CCC3CCC(CS(=O)(=O)C(C)(C)C)CC3)cc2)C1
InChIInChI=1S/2C26H43NO2S.C21H34O4S.2C20H31ClO3S.C20H31FO3S/c2*1-20-16-21(2)18-27(17-20)25-14-12-23(13-15-25)7-6-22-8-10-24(11-9-22)19-30(28,29)26(3,4)5;1-21(2,3)26(22,23)15-18-10-7-16(8-11-18)6-9-17-12-13-19(24-4)20(14-17)25-5;1-20(2,3)25(22,23)14-17-9-6-15(7-10-17)5-8-16-11-12-19(24-4)18(21)13-16;1-20(2,3)25(22,23)14-16-7-5-15(6-8-16)9-10-17-13-18(21)11-12-19(17)24-4;1-20(2,3)25(22,23)14-17-9-6-15(7-10-17)5-8-16-11-12-19(24-4)18(21)13-16/h2*12-15,20-22,24H,6-11,16-19H2,1-5H3;12-14,16,18H,6-11,15H2,1-5H3;11-13,15,17H,5-10,14H2,1-4H3;11-13,15-16H,5-10,14H2,1-4H3;11-13,15,17H,5-10,14H2,1-4H3/t20-,21+,22?,24?;20-,21-,22?,24?;;;;/m.1..../s1
InChIKeyADCXAVTXQXBTRZ-ODCPJDONSA-N
MW2394.47 g/mol
LogP32.29
Rot. Bonds37

About 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,2-dimethoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methoxybenzene;(3S,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine;(3R,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine

2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,2-dimethoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methoxybenzene;(3S,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine;(3R,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine (PubChem CID 157077331) has the molecular formula C133H213Cl2FN2O17S6 and a molecular weight of 2394.47 g/mol. Its IUPAC name is 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,2-dimethoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methoxybenzene;(3S,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine;(3R,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine.

Molecular Properties

Compound Name2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,2-dimethoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methoxybenzene;(3S,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine;(3R,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine
PubChem CID157077331
Molecular FormulaC133H213Cl2FN2O17S6
Molecular Weight2394.47 g/mol
Exact Mass2391.35
IUPAC Name2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,2-dimethoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methoxybenzene;(3S,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine;(3R,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine
SMILESCOc1ccc(CCC2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1Cl.COc1ccc(CCC2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1F.COc1ccc(CCC2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1OC.COc1ccc(Cl)cc1CCC1CCC(CS(=O)(=O)C(C)(C)C)CC1.C[C@@H]1C[C@@H](C)CN(c2ccc(CCC3CCC(CS(=O)(=O)C(C)(C)C)CC3)cc2)C1.C[C@@H]1C[C@H](C)CN(c2ccc(CCC3CCC(CS(=O)(=O)C(C)(C)C)CC3)cc2)C1
InChIInChI=1S/2C26H43NO2S.C21H34O4S.2C20H31ClO3S.C20H31FO3S/c2*1-20-16-21(2)18-27(17-20)25-14-12-23(13-15-25)7-6-22-8-10-24(11-9-22)19-30(28,29)26(3,4)5;1-21(2,3)26(22,23)15-18-10-7-16(8-11-18)6-9-17-12-13-19(24-4)20(14-17)25-5;1-20(2,3)25(22,23)14-17-9-6-15(7-10-17)5-8-16-11-12-19(24-4)18(21)13-16;1-20(2,3)25(22,23)14-16-7-5-15(6-8-16)9-10-17-13-18(21)11-12-19(17)24-4;1-20(2,3)25(22,23)14-17-9-6-15(7-10-17)5-8-16-11-12-19(24-4)18(21)13-16/h2*12-15,20-22,24H,6-11,16-19H2,1-5H3;12-14,16,18H,6-11,15H2,1-5H3;11-13,15,17H,5-10,14H2,1-4H3;11-13,15-16H,5-10,14H2,1-4H3;11-13,15,17H,5-10,14H2,1-4H3/t20-,21+,22?,24?;20-,21-,22?,24?;;;;/m.1..../s1
InChIKeyADCXAVTXQXBTRZ-ODCPJDONSA-N
XLogP32.29
TPSA257.47 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds37
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002394.47
LogP ≤ 532.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,2-dimethoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methoxybenzene;(3S,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine;(3R,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,2-dimethoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methoxybenzene;(3S,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine;(3R,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine?
The IUPAC name of 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,2-dimethoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methoxybenzene;(3S,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine;(3R,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine (CID 157077331) is 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,2-dimethoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methoxybenzene;(3S,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine;(3R,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine.
What is the SMILES notation for 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,2-dimethoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methoxybenzene;(3S,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine;(3R,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine?
The canonical SMILES for 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,2-dimethoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methoxybenzene;(3S,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine;(3R,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine is COc1ccc(CCC2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1Cl.COc1ccc(CCC2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1F.COc1ccc(CCC2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1OC.COc1ccc(Cl)cc1CCC1CCC(CS(=O)(=O)C(C)(C)C)CC1.C[C@@H]1C[C@@H](C)CN(c2ccc(CCC3CCC(CS(=O)(=O)C(C)(C)C)CC3)cc2)C1.C[C@@H]1C[C@H](C)CN(c2ccc(CCC3CCC(CS(=O)(=O)C(C)(C)C)CC3)cc2)C1.
What is the InChIKey of 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,2-dimethoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methoxybenzene;(3S,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine;(3R,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine?
The InChIKey is ADCXAVTXQXBTRZ-ODCPJDONSA-N. The full InChI is InChI=1S/2C26H43NO2S.C21H34O4S.2C20H31ClO3S.C20H31FO3S/c2*1-20-16-21(2)18-27(17-20)25-14-12-23(13-15-25)7-6-22-8-10-24(11-9-22)19-30(28,29)26(3,4)5;1-21(2,3)26(22,23)15-18-10-7-16(8-11-18)6-9-17-12-13-19(24-4)20(14-17)25-5;1-20(2,3)25(22,23)14-17-9-6-15(7-10-17)5-8-16-11-12-19(24-4)18(21)13-16;1-20(2,3)25(22,23)14-16-7-5-15(6-8-16)9-10-17-13-18(21)11-12-19(17)24-4;1-20(2,3)25(22,23)14-17-9-6-15(7-10-17)5-8-16-11-12-19(24-4)18(21)13-16/h2*12-15,20-22,24H,6-11,16-19H2,1-5H3;12-14,16,18H,6-11,15H2,1-5H3;11-13,15,17H,5-10,14H2,1-4H3;11-13,15-16H,5-10,14H2,1-4H3;11-13,15,17H,5-10,14H2,1-4H3/t20-,21+,22?,24?;20-,21-,22?,24?;;;;/m.1..../s1.
What are the key properties of 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,2-dimethoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methoxybenzene;(3S,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine;(3R,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine?
2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,2-dimethoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methoxybenzene;(3S,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine;(3R,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine has a molecular weight of 2394.47 g/mol, XLogP of 32.29, 37 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-chloro-1-methoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,2-dimethoxybenzene;4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methoxybenzene;(3S,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine;(3R,5R)-1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-3,5-dimethylpiperidine is sourced from PubChem (CID 157077331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).