tert-butyl N-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-amine;bis(propane-2-sulfinate);1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole

C122H180N8O12S5-2 — CID 161230374

About tert-butyl N-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-amine;bis(propane-2-sulfinate);1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole

tert-butyl N-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-amine;bis(propane-2-sulfinate);1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole (PubChem CID 161230374) has the molecular formula C122H180N8O12S5-2 and a molecular weight of 2111.16 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-amine;bis(propane-2-sulfinate);1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-amine;bis(propane-2-sulfinate);1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole
• PubChem CID: 161230374
• Molecular Formula: C122H180N8O12S5-2
• Molecular Weight: 2111.16 g/mol
• Exact Mass: 2109.23
• IUPAC Name: tert-butyl N-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-amine;bis(propane-2-sulfinate);1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole
• SMILES: CC(C)S(=O)(=O)CC1CCC(CCc2ccc(-n3ccc4ccccc43)cc2)CC1.CC(C)S(=O)(=O)CC1CCC(CCc2ccc(-n3cccn3)cc2)CC1.CC(C)S(=O)(=O)CC1CCC(CCc2ccc(N3CCc4ccccc43)cc2)CC1.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CCC(CCc2ccc(N3CCC(N)C3)cc2)CC1.CC1CCC(CCc2ccc(N3CCC(NC(=O)OC(C)(C)C)C3)cc2)CC1
• InChI: InChI=1S/C26H35NO2S.C26H33NO2S.C24H38N2O2.C21H30N2O2S.C19H30N2.2C3H8O2S/c2*1-20(2)30(28,29)19-23-11-9-21(10-12-23)7-8-22-13-15-25(16-14-22)27-18-17-24-5-3-4-6-26(24)27;1-18-5-7-19(8-6-18)9-10-20-11-13-22(14-12-20)26-16-15-21(17-26)25-23(27)28-24(2,3)4;1-17(2)26(24,25)16-20-8-6-18(7-9-20)4-5-19-10-12-21(13-11-19)23-15-3-14-22-23;1-15-2-4-16(5-3-15)6-7-17-8-10-19(11-9-17)21-13-12-18(20)14-21;2*1-3(2)6(4)5/h3-6,13-16,20-21,23H,7-12,17-19H2,1-2H3;3-6,13-18,20-21,23H,7-12,19H2,1-2H3;11-14,18-19,21H,5-10,15-17H2,1-4H3,(H,25,27);3,10-15,17-18,20H,4-9,16H2,1-2H3;8-11,15-16,18H,2-7,12-14,20H2,1H3;2*3H,1-2H3,(H,4,5)/p-2
• InChIKey: QPVSUPCMAWAVBH-UHFFFAOYSA-L
• XLogP: 26.65
• TPSA: 279.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2111.16
LogP ≤ 5	26.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-amine;bis(propane-2-sulfinate);1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole?

The IUPAC name of tert-butyl N-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-amine;bis(propane-2-sulfinate);1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole (CID 161230374) is tert-butyl N-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-amine;bis(propane-2-sulfinate);1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole.

What is the SMILES notation for tert-butyl N-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-amine;bis(propane-2-sulfinate);1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole?

The canonical SMILES for tert-butyl N-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-amine;bis(propane-2-sulfinate);1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole is CC(C)S(=O)(=O)CC1CCC(CCc2ccc(-n3ccc4ccccc43)cc2)CC1.CC(C)S(=O)(=O)CC1CCC(CCc2ccc(-n3cccn3)cc2)CC1.CC(C)S(=O)(=O)CC1CCC(CCc2ccc(N3CCc4ccccc43)cc2)CC1.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CCC(CCc2ccc(N3CCC(N)C3)cc2)CC1.CC1CCC(CCc2ccc(N3CCC(NC(=O)OC(C)(C)C)C3)cc2)CC1.

What is the InChIKey of tert-butyl N-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-amine;bis(propane-2-sulfinate);1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole?

The InChIKey is QPVSUPCMAWAVBH-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H35NO2S.C26H33NO2S.C24H38N2O2.C21H30N2O2S.C19H30N2.2C3H8O2S/c2*1-20(2)30(28,29)19-23-11-9-21(10-12-23)7-8-22-13-15-25(16-14-22)27-18-17-24-5-3-4-6-26(24)27;1-18-5-7-19(8-6-18)9-10-20-11-13-22(14-12-20)26-16-15-21(17-26)25-23(27)28-24(2,3)4;1-17(2)26(24,25)16-20-8-6-18(7-9-20)4-5-19-10-12-21(13-11-19)23-15-3-14-22-23;1-15-2-4-16(5-3-15)6-7-17-8-10-19(11-9-17)21-13-12-18(20)14-21;2*1-3(2)6(4)5/h3-6,13-16,20-21,23H,7-12,17-19H2,1-2H3;3-6,13-18,20-21,23H,7-12,19H2,1-2H3;11-14,18-19,21H,5-10,15-17H2,1-4H3,(H,25,27);3,10-15,17-18,20H,4-9,16H2,1-2H3;8-11,15-16,18H,2-7,12-14,20H2,1H3;2*3H,1-2H3,(H,4,5)/p-2.

What are the key properties of tert-butyl N-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-amine;bis(propane-2-sulfinate);1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole?

tert-butyl N-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-amine;bis(propane-2-sulfinate);1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole has a molecular weight of 2111.16 g/mol, XLogP of 26.65, 32 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-amine;bis(propane-2-sulfinate);1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole is sourced from PubChem (CID 161230374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).