N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azepane-1-sulfonamide

C14H28N2O2S — CID 31066373

IUPACN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azepane-1-sulfonamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C14H28N2O2S/c1-12-8-7-9-14(13(12)2)15-19(17,18)16-10-5-3-4-6-11-16/h12-15H,3-11H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyZULFKHCJHIFTKB-MCIONIFRSA-N
MW288.46 g/mol
LogP2.52
Rot. Bonds3

About N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azepane-1-sulfonamide

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azepane-1-sulfonamide (PubChem CID 31066373) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azepane-1-sulfonamide
PubChem CID31066373
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azepane-1-sulfonamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C14H28N2O2S/c1-12-8-7-9-14(13(12)2)15-19(17,18)16-10-5-3-4-6-11-16/h12-15H,3-11H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyZULFKHCJHIFTKB-MCIONIFRSA-N
XLogP2.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-cyclohexylpropyl)azepane-1-sulfonamide
CID 71896285
N-(4-methylcyclohexyl)azepane-1-sulfonamide
CID 18134642
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azepane-1-sulfonamide
CID 31066371
1-(Dimethylsulfamoylamino)-2,3-dimethylcyclohexane
CID 42955112
(3aR,7aS)-2-(azepan-1-ylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43598555
N-(2,3-dimethylcyclohexyl)-4-methylpiperidine-1-sulfonamide
CID 47022422
N-(2-ethylcyclohexyl)azepane-1-sulfonamide
CID 47030327
N-(2,3-dimethylcyclohexyl)piperidine-1-sulfonamide
CID 47148874
1-[[2-Cyanoethyl(methyl)sulfamoyl]amino]-2,3-dimethylcyclohexane
CID 47164701
N-(2,3-dimethylcyclohexyl)-3,5-dimethylpiperidine-1-sulfonamide
CID 51112996
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-methylpiperidine-1-sulfonamide
CID 52201444
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methylpiperidine-1-sulfonamide
CID 52201446

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azepane-1-sulfonamide?
The IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azepane-1-sulfonamide (CID 31066373) is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azepane-1-sulfonamide?
The canonical SMILES for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azepane-1-sulfonamide is C[C@@H]1[C@H](C)CCC[C@@H]1NS(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azepane-1-sulfonamide?
The InChIKey is ZULFKHCJHIFTKB-MCIONIFRSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-12-8-7-9-14(13(12)2)15-19(17,18)16-10-5-3-4-6-11-16/h12-15H,3-11H2,1-2H3/t12-,13-,14+/m1/s1.
What are the key properties of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azepane-1-sulfonamide?
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azepane-1-sulfonamide has a molecular weight of 288.46 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azepane-1-sulfonamide is sourced from PubChem (CID 31066373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).