(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,6-difluorophenyl]-2,6-dimethylmorpholine;4-(7-tert-butylsulfonylheptyl)-N-(2-ethoxyethyl)-N-(2-methoxyethyl)aniline;4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,2-diethylmorpholine;2-[4-(7-tert-butylsulfonylheptyl)phenyl]-6-methyl-1,3-benzothiazole;(2R)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2-propan-2-ylmorpholine

C121H197F2N5O15S6 — CID 160595952

IUPAC(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,6-difluorophenyl]-2,6-dimethylmorpholine;4-(7-tert-butylsulfonylheptyl)-N-(2-ethoxyethyl)-N-(2-methoxyethyl)aniline;4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,2-diethylmorpholine;2-[4-(7-tert-butylsulfonylheptyl)phenyl]-6-methyl-1,3-benzothiazole;(2R)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2-propan-2-ylmorpholine
SMILESCC(C)C1CN(c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2)CCO1.CCC1(CC)CN(c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2)CCO1.CCOCCN(CCOC)c1ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc1.C[C@@H]1CN(c2c(F)cc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2F)C[C@H](C)O1.Cc1ccc2nc(-c3ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc3)sc2c1
InChIInChI=1S/C25H43NO3S.C25H33NO2S2.C24H43NO4S.C24H41NO3S.C23H37F2NO3S/c1-6-25(7-2)21-26(18-19-29-25)23-16-14-22(15-17-23)13-11-9-8-10-12-20-30(27,28)24(3,4)5;1-19-11-16-22-23(18-19)29-24(26-22)21-14-12-20(13-15-21)10-8-6-5-7-9-17-30(27,28)25(2,3)4;1-6-29-20-18-25(17-19-28-5)23-15-13-22(14-16-23)12-10-8-7-9-11-21-30(26,27)24(2,3)4;1-20(2)23-19-25(16-17-28-23)22-14-12-21(13-15-22)11-9-7-6-8-10-18-29(26,27)24(3,4)5;1-17-15-26(16-18(2)29-17)22-20(24)13-19(14-21(22)25)11-9-7-6-8-10-12-30(27,28)23(3,4)5/h14-17H,6-13,18-21H2,1-5H3;11-16,18H,5-10,17H2,1-4H3;13-16H,6-12,17-21H2,1-5H3;12-15,20,23H,6-11,16-19H2,1-5H3;13-14,17-18H,6-12,15-16H2,1-5H3/t;;;;17-,18+
InChIKeyRDQCVUAYISDIEJ-OVYKEODWSA-N
MW2192.32 g/mol
LogP28.19
Rot. Bonds55

About (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,6-difluorophenyl]-2,6-dimethylmorpholine;4-(7-tert-butylsulfonylheptyl)-N-(2-ethoxyethyl)-N-(2-methoxyethyl)aniline;4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,2-diethylmorpholine;2-[4-(7-tert-butylsulfonylheptyl)phenyl]-6-methyl-1,3-benzothiazole;(2R)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2-propan-2-ylmorpholine

(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,6-difluorophenyl]-2,6-dimethylmorpholine;4-(7-tert-butylsulfonylheptyl)-N-(2-ethoxyethyl)-N-(2-methoxyethyl)aniline;4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,2-diethylmorpholine;2-[4-(7-tert-butylsulfonylheptyl)phenyl]-6-methyl-1,3-benzothiazole;(2R)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2-propan-2-ylmorpholine (PubChem CID 160595952) has the molecular formula C121H197F2N5O15S6 and a molecular weight of 2192.32 g/mol. Its IUPAC name is (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,6-difluorophenyl]-2,6-dimethylmorpholine;4-(7-tert-butylsulfonylheptyl)-N-(2-ethoxyethyl)-N-(2-methoxyethyl)aniline;4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,2-diethylmorpholine;2-[4-(7-tert-butylsulfonylheptyl)phenyl]-6-methyl-1,3-benzothiazole;(2R)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2-propan-2-ylmorpholine.

Molecular Properties

Compound Name(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,6-difluorophenyl]-2,6-dimethylmorpholine;4-(7-tert-butylsulfonylheptyl)-N-(2-ethoxyethyl)-N-(2-methoxyethyl)aniline;4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,2-diethylmorpholine;2-[4-(7-tert-butylsulfonylheptyl)phenyl]-6-methyl-1,3-benzothiazole;(2R)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2-propan-2-ylmorpholine
PubChem CID160595952
Molecular FormulaC121H197F2N5O15S6
Molecular Weight2192.32 g/mol
Exact Mass2190.31
IUPAC Name(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,6-difluorophenyl]-2,6-dimethylmorpholine;4-(7-tert-butylsulfonylheptyl)-N-(2-ethoxyethyl)-N-(2-methoxyethyl)aniline;4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,2-diethylmorpholine;2-[4-(7-tert-butylsulfonylheptyl)phenyl]-6-methyl-1,3-benzothiazole;(2R)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2-propan-2-ylmorpholine
SMILESCC(C)C1CN(c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2)CCO1.CCC1(CC)CN(c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2)CCO1.CCOCCN(CCOC)c1ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc1.C[C@@H]1CN(c2c(F)cc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2F)C[C@H](C)O1.Cc1ccc2nc(-c3ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc3)sc2c1
InChIInChI=1S/C25H43NO3S.C25H33NO2S2.C24H43NO4S.C24H41NO3S.C23H37F2NO3S/c1-6-25(7-2)21-26(18-19-29-25)23-16-14-22(15-17-23)13-11-9-8-10-12-20-30(27,28)24(3,4)5;1-19-11-16-22-23(18-19)29-24(26-22)21-14-12-20(13-15-21)10-8-6-5-7-9-17-30(27,28)25(2,3)4;1-6-29-20-18-25(17-19-28-5)23-15-13-22(14-16-23)12-10-8-7-9-11-21-30(26,27)24(2,3)4;1-20(2)23-19-25(16-17-28-23)22-14-12-21(13-15-22)11-9-7-6-8-10-18-29(26,27)24(3,4)5;1-17-15-26(16-18(2)29-17)22-20(24)13-19(14-21(22)25)11-9-7-6-8-10-12-30(27,28)23(3,4)5/h14-17H,6-13,18-21H2,1-5H3;11-16,18H,5-10,17H2,1-4H3;13-16H,6-12,17-21H2,1-5H3;12-15,20,23H,6-11,16-19H2,1-5H3;13-14,17-18H,6-12,15-16H2,1-5H3/t;;;;17-,18+
InChIKeyRDQCVUAYISDIEJ-OVYKEODWSA-N
XLogP28.19
TPSA242.70 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds55
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002192.32
LogP ≤ 528.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,6-difluorophenyl]-2,6-dimethylmorpholine;4-(7-tert-butylsulfonylheptyl)-N-(2-ethoxyethyl)-N-(2-methoxyethyl)aniline;4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,2-diethylmorpholine;2-[4-(7-tert-butylsulfonylheptyl)phenyl]-6-methyl-1,3-benzothiazole;(2R)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2-propan-2-ylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,6-difluorophenyl]-2,6-dimethylmorpholine;4-(7-tert-butylsulfonylheptyl)-N-(2-ethoxyethyl)-N-(2-methoxyethyl)aniline;4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,2-diethylmorpholine;2-[4-(7-tert-butylsulfonylheptyl)phenyl]-6-methyl-1,3-benzothiazole;(2R)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2-propan-2-ylmorpholine?
The IUPAC name of (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,6-difluorophenyl]-2,6-dimethylmorpholine;4-(7-tert-butylsulfonylheptyl)-N-(2-ethoxyethyl)-N-(2-methoxyethyl)aniline;4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,2-diethylmorpholine;2-[4-(7-tert-butylsulfonylheptyl)phenyl]-6-methyl-1,3-benzothiazole;(2R)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2-propan-2-ylmorpholine (CID 160595952) is (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,6-difluorophenyl]-2,6-dimethylmorpholine;4-(7-tert-butylsulfonylheptyl)-N-(2-ethoxyethyl)-N-(2-methoxyethyl)aniline;4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,2-diethylmorpholine;2-[4-(7-tert-butylsulfonylheptyl)phenyl]-6-methyl-1,3-benzothiazole;(2R)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2-propan-2-ylmorpholine.
What is the SMILES notation for (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,6-difluorophenyl]-2,6-dimethylmorpholine;4-(7-tert-butylsulfonylheptyl)-N-(2-ethoxyethyl)-N-(2-methoxyethyl)aniline;4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,2-diethylmorpholine;2-[4-(7-tert-butylsulfonylheptyl)phenyl]-6-methyl-1,3-benzothiazole;(2R)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2-propan-2-ylmorpholine?
The canonical SMILES for (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,6-difluorophenyl]-2,6-dimethylmorpholine;4-(7-tert-butylsulfonylheptyl)-N-(2-ethoxyethyl)-N-(2-methoxyethyl)aniline;4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,2-diethylmorpholine;2-[4-(7-tert-butylsulfonylheptyl)phenyl]-6-methyl-1,3-benzothiazole;(2R)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2-propan-2-ylmorpholine is CC(C)C1CN(c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2)CCO1.CCC1(CC)CN(c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2)CCO1.CCOCCN(CCOC)c1ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc1.C[C@@H]1CN(c2c(F)cc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2F)C[C@H](C)O1.Cc1ccc2nc(-c3ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc3)sc2c1.
What is the InChIKey of (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,6-difluorophenyl]-2,6-dimethylmorpholine;4-(7-tert-butylsulfonylheptyl)-N-(2-ethoxyethyl)-N-(2-methoxyethyl)aniline;4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,2-diethylmorpholine;2-[4-(7-tert-butylsulfonylheptyl)phenyl]-6-methyl-1,3-benzothiazole;(2R)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2-propan-2-ylmorpholine?
The InChIKey is RDQCVUAYISDIEJ-OVYKEODWSA-N. The full InChI is InChI=1S/C25H43NO3S.C25H33NO2S2.C24H43NO4S.C24H41NO3S.C23H37F2NO3S/c1-6-25(7-2)21-26(18-19-29-25)23-16-14-22(15-17-23)13-11-9-8-10-12-20-30(27,28)24(3,4)5;1-19-11-16-22-23(18-19)29-24(26-22)21-14-12-20(13-15-21)10-8-6-5-7-9-17-30(27,28)25(2,3)4;1-6-29-20-18-25(17-19-28-5)23-15-13-22(14-16-23)12-10-8-7-9-11-21-30(26,27)24(2,3)4;1-20(2)23-19-25(16-17-28-23)22-14-12-21(13-15-22)11-9-7-6-8-10-18-29(26,27)24(3,4)5;1-17-15-26(16-18(2)29-17)22-20(24)13-19(14-21(22)25)11-9-7-6-8-10-12-30(27,28)23(3,4)5/h14-17H,6-13,18-21H2,1-5H3;11-16,18H,5-10,17H2,1-4H3;13-16H,6-12,17-21H2,1-5H3;12-15,20,23H,6-11,16-19H2,1-5H3;13-14,17-18H,6-12,15-16H2,1-5H3/t;;;;17-,18+.
What are the key properties of (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,6-difluorophenyl]-2,6-dimethylmorpholine;4-(7-tert-butylsulfonylheptyl)-N-(2-ethoxyethyl)-N-(2-methoxyethyl)aniline;4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,2-diethylmorpholine;2-[4-(7-tert-butylsulfonylheptyl)phenyl]-6-methyl-1,3-benzothiazole;(2R)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2-propan-2-ylmorpholine?
(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,6-difluorophenyl]-2,6-dimethylmorpholine;4-(7-tert-butylsulfonylheptyl)-N-(2-ethoxyethyl)-N-(2-methoxyethyl)aniline;4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,2-diethylmorpholine;2-[4-(7-tert-butylsulfonylheptyl)phenyl]-6-methyl-1,3-benzothiazole;(2R)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2-propan-2-ylmorpholine has a molecular weight of 2192.32 g/mol, XLogP of 28.19, 55 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)-2,6-difluorophenyl]-2,6-dimethylmorpholine;4-(7-tert-butylsulfonylheptyl)-N-(2-ethoxyethyl)-N-(2-methoxyethyl)aniline;4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,2-diethylmorpholine;2-[4-(7-tert-butylsulfonylheptyl)phenyl]-6-methyl-1,3-benzothiazole;(2R)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2-propan-2-ylmorpholine is sourced from PubChem (CID 160595952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).