3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide

C17H26N2O3S — CID 35810133

IUPAC3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H26N2O3S/c1-14(2)18(3)23(21,22)16-10-8-9-15(13-16)17(20)19-11-6-4-5-7-12-19/h8-10,13-14H,4-7,11-12H2,1-3H3
InChIKeyWMLSEBVXTBMTLI-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.73
Rot. Bonds4

About 3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide

3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 35810133) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID35810133
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H26N2O3S/c1-14(2)18(3)23(21,22)16-10-8-9-15(13-16)17(20)19-11-6-4-5-7-12-19/h8-10,13-14H,4-7,11-12H2,1-3H3
InChIKeyWMLSEBVXTBMTLI-UHFFFAOYSA-N
XLogP2.73
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 27671245
N-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 9152175
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753689
N-methyl-3-(3-methylpiperazine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 119578603
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119411388
N-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 119396945
N-benzyl-N-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063284
N-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 39731562
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119632815
3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 51145580
3-[2-(1-aminoethyl)piperidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119436148
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide (CID 35810133) is 3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide is CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is WMLSEBVXTBMTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-14(2)18(3)23(21,22)16-10-8-9-15(13-16)17(20)19-11-6-4-5-7-12-19/h8-10,13-14H,4-7,11-12H2,1-3H3.
What are the key properties of 3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide?
3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 338.47 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 35810133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).