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

IUPACN-[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
SMILESCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(C(=O)c3cc4ccccc4s3)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CN(Cc3cc4ccccc4s3)CC21
InChIInChI=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
InChIKeyJMMQAGDFKGNEQE-UHFFFAOYSA-N
MW839.14 g/mol
LogP8.22
Rot. Bonds9

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 NameN-[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 CID158960034
Molecular FormulaC44H46N4O5S4
Molecular Weight839.14 g/mol
Exact Mass838.24
IUPAC NameN-[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
SMILESCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(C(=O)c3cc4ccccc4s3)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CN(Cc3cc4ccccc4s3)CC21
InChIInChI=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
InChIKeyJMMQAGDFKGNEQE-UHFFFAOYSA-N
XLogP8.22
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.14
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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).