tert-butyl N-[1-[4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]phenyl]piperidin-4-yl]-N-methylcarbamate;4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide

C57H82N6O10S2 — CID 158207028

About tert-butyl N-[1-[4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]phenyl]piperidin-4-yl]-N-methylcarbamate;4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide

tert-butyl N-[1-[4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]phenyl]piperidin-4-yl]-N-methylcarbamate;4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide (PubChem CID 158207028) has the molecular formula C57H82N6O10S2 and a molecular weight of 1075.45 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]phenyl]piperidin-4-yl]-N-methylcarbamate;4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]phenyl]piperidin-4-yl]-N-methylcarbamate;4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide
• PubChem CID: 158207028
• Molecular Formula: C57H82N6O10S2
• Molecular Weight: 1075.45 g/mol
• Exact Mass: 1074.55
• IUPAC Name: tert-butyl N-[1-[4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]phenyl]piperidin-4-yl]-N-methylcarbamate;4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide
• SMILES: CNC1CCN(c2ccc(CC(=O)CCN(C)S(=O)(=O)c3c(C)cc(OC)cc3C)cc2)CC1.COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2ccc(N3CCC(N(C)C(=O)OC(C)(C)C)CC3)cc2)c(C)c1
• InChI: InChI=1S/C31H45N3O6S.C26H37N3O4S/c1-22-19-28(39-8)20-23(2)29(22)41(37,38)32(6)16-15-27(35)21-24-9-11-26(12-10-24)34-17-13-25(14-18-34)33(7)30(36)40-31(3,4)5;1-19-16-25(33-5)17-20(2)26(19)34(31,32)28(4)13-12-24(30)18-21-6-8-23(9-7-21)29-14-10-22(27-3)11-15-29/h9-12,19-20,25H,13-18,21H2,1-8H3;6-9,16-17,22,27H,10-15,18H2,1-5H3
• InChIKey: GBPSHPJBZHBCNL-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 175.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.45
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]phenyl]piperidin-4-yl]-N-methylcarbamate;4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide?

The IUPAC name of tert-butyl N-[1-[4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]phenyl]piperidin-4-yl]-N-methylcarbamate;4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide (CID 158207028) is tert-butyl N-[1-[4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]phenyl]piperidin-4-yl]-N-methylcarbamate;4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide.

What is the SMILES notation for tert-butyl N-[1-[4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]phenyl]piperidin-4-yl]-N-methylcarbamate;4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide?

The canonical SMILES for tert-butyl N-[1-[4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]phenyl]piperidin-4-yl]-N-methylcarbamate;4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide is CNC1CCN(c2ccc(CC(=O)CCN(C)S(=O)(=O)c3c(C)cc(OC)cc3C)cc2)CC1.COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2ccc(N3CCC(N(C)C(=O)OC(C)(C)C)CC3)cc2)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]phenyl]piperidin-4-yl]-N-methylcarbamate;4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide?

The InChIKey is GBPSHPJBZHBCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O6S.C26H37N3O4S/c1-22-19-28(39-8)20-23(2)29(22)41(37,38)32(6)16-15-27(35)21-24-9-11-26(12-10-24)34-17-13-25(14-18-34)33(7)30(36)40-31(3,4)5;1-19-16-25(33-5)17-20(2)26(19)34(31,32)28(4)13-12-24(30)18-21-6-8-23(9-7-21)29-14-10-22(27-3)11-15-29/h9-12,19-20,25H,13-18,21H2,1-8H3;6-9,16-17,22,27H,10-15,18H2,1-5H3.

What are the key properties of tert-butyl N-[1-[4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]phenyl]piperidin-4-yl]-N-methylcarbamate;4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide?

tert-butyl N-[1-[4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]phenyl]piperidin-4-yl]-N-methylcarbamate;4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide has a molecular weight of 1075.45 g/mol, XLogP of 8.29, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]phenyl]piperidin-4-yl]-N-methylcarbamate;4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide is sourced from PubChem (CID 158207028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).