N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

C23H28N2O2S — CID 57400106

IUPACN-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCC1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CC3Cc4ccccc4C3)C[C@@H]21
InChIInChI=1S/C23H28N2O2S/c1-23(19-8-5-9-20(12-19)24-28(2,26)27)21-14-25(15-22(21)23)13-16-10-17-6-3-4-7-18(17)11-16/h3-9,12,16,21-22,24H,10-11,13-15H2,1-2H3/t21-,22+,23?
InChIKeyBEMUQWSSIWHWCT-AIZNXBIQSA-N
MW396.56 g/mol
LogP3.29
Rot. Bonds5

About N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (PubChem CID 57400106) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
PubChem CID57400106
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC NameN-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCC1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CC3Cc4ccccc4C3)C[C@@H]21
InChIInChI=1S/C23H28N2O2S/c1-23(19-8-5-9-20(12-19)24-28(2,26)27)21-14-25(15-22(21)23)13-16-10-17-6-3-4-7-18(17)11-16/h3-9,12,16,21-22,24H,10-11,13-15H2,1-2H3/t21-,22+,23?
InChIKeyBEMUQWSSIWHWCT-AIZNXBIQSA-N
XLogP3.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-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-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (CID 57400106) is N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is CC1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CC3Cc4ccccc4C3)C[C@@H]21.
What is the InChIKey of N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The InChIKey is BEMUQWSSIWHWCT-AIZNXBIQSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-23(19-8-5-9-20(12-19)24-28(2,26)27)21-14-25(15-22(21)23)13-16-10-17-6-3-4-7-18(17)11-16/h3-9,12,16,21-22,24H,10-11,13-15H2,1-2H3/t21-,22+,23?.
What are the key properties of N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide has a molecular weight of 396.56 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 57400106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).