N-[3-[3-(1-benzothiophene-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[3-(1-benzothiophen-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

C44H46N4O5S4 — CID 158960034

About N-[3-[3-(1-benzothiophene-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[3-(1-benzothiophen-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

N-[3-[3-(1-benzothiophene-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[3-(1-benzothiophen-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (PubChem CID 158960034) has the molecular formula C44H46N4O5S4 and a molecular weight of 839.14 g/mol. Its IUPAC name is N-[3-[3-(1-benzothiophene-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[3-(1-benzothiophen-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-(1-benzothiophene-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[3-(1-benzothiophen-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
• PubChem CID: 158960034
• Molecular Formula: C44H46N4O5S4
• Molecular Weight: 839.14 g/mol
• Exact Mass: 838.24
• IUPAC Name: N-[3-[3-(1-benzothiophene-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[3-(1-benzothiophen-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
• SMILES: CC1(c2cccc(NS(C)(=O)=O)c2)C2CN(C(=O)c3cc4ccccc4s3)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CN(Cc3cc4ccccc4s3)CC21
• InChI: InChI=1S/C22H22N2O3S2.C22H24N2O2S2/c1-22(15-7-5-8-16(11-15)23-29(2,26)27)17-12-24(13-18(17)22)21(25)20-10-14-6-3-4-9-19(14)28-20;1-22(16-7-5-8-17(11-16)23-28(2,25)26)19-13-24(14-20(19)22)12-18-10-15-6-3-4-9-21(15)27-18/h3-11,17-18,23H,12-13H2,1-2H3;3-11,19-20,23H,12-14H2,1-2H3
• InChIKey: JMMQAGDFKGNEQE-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.14
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(1-benzothiophene-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[3-(1-benzothiophen-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[3-(1-benzothiophene-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[3-(1-benzothiophen-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (CID 158960034) is N-[3-[3-(1-benzothiophene-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[3-(1-benzothiophen-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[3-(1-benzothiophene-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[3-(1-benzothiophen-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[3-(1-benzothiophene-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[3-(1-benzothiophen-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is CC1(c2cccc(NS(C)(=O)=O)c2)C2CN(C(=O)c3cc4ccccc4s3)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CN(Cc3cc4ccccc4s3)CC21.

What is the InChIKey of N-[3-[3-(1-benzothiophene-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[3-(1-benzothiophen-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?

The InChIKey is JMMQAGDFKGNEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S2.C22H24N2O2S2/c1-22(15-7-5-8-16(11-15)23-29(2,26)27)17-12-24(13-18(17)22)21(25)20-10-14-6-3-4-9-19(14)28-20;1-22(16-7-5-8-17(11-16)23-28(2,25)26)19-13-24(14-20(19)22)12-18-10-15-6-3-4-9-21(15)27-18/h3-11,17-18,23H,12-13H2,1-2H3;3-11,19-20,23H,12-14H2,1-2H3.

What are the key properties of N-[3-[3-(1-benzothiophene-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[3-(1-benzothiophen-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?

N-[3-[3-(1-benzothiophene-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[3-(1-benzothiophen-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide has a molecular weight of 839.14 g/mol, XLogP of 8.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(1-benzothiophene-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[3-(1-benzothiophen-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 158960034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).