N-[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-methylsulfonylbenzamide

C13H16N2O3S — CID 98318394

IUPACN-[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NC2[C@H]3CNC[C@H]23)c1
InChIInChI=1S/C13H16N2O3S/c1-19(17,18)9-4-2-3-8(5-9)13(16)15-12-10-6-14-7-11(10)12/h2-5,10-12,14H,6-7H2,1H3,(H,15,16)/t10-,11-/m0/s1
InChIKeySNNVOBAWUAPGKI-QWRGUYRKSA-N
MW280.35 g/mol
LogP0.04
Rot. Bonds3

About N-[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-methylsulfonylbenzamide

N-[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-methylsulfonylbenzamide (PubChem CID 98318394) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-methylsulfonylbenzamide
PubChem CID98318394
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC NameN-[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NC2[C@H]3CNC[C@H]23)c1
InChIInChI=1S/C13H16N2O3S/c1-19(17,18)9-4-2-3-8(5-9)13(16)15-12-10-6-14-7-11(10)12/h2-5,10-12,14H,6-7H2,1H3,(H,15,16)/t10-,11-/m0/s1
InChIKeySNNVOBAWUAPGKI-QWRGUYRKSA-N
XLogP0.04
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[(1S,2S,4S)-2-hydroxy-4-(2-methylpropylcarbamoyl)cyclopentyl]-3-methylsulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-methylsulfonylbenzamide (CID 98318394) is N-[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)NC2[C@H]3CNC[C@H]23)c1.
What is the InChIKey of N-[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-methylsulfonylbenzamide?
The InChIKey is SNNVOBAWUAPGKI-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-19(17,18)9-4-2-3-8(5-9)13(16)15-12-10-6-14-7-11(10)12/h2-5,10-12,14H,6-7H2,1H3,(H,15,16)/t10-,11-/m0/s1.
What are the key properties of N-[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-methylsulfonylbenzamide?
N-[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-methylsulfonylbenzamide has a molecular weight of 280.35 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 98318394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).