3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide

C17H25ClN2O3S — CID 110349136

IUPAC3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCCCC2)C(C)C)cc1Cl
InChIInChI=1S/C17H25ClN2O3S/c1-12(2)16(17(21)20-9-5-4-6-10-20)19-24(22,23)14-8-7-13(3)15(18)11-14/h7-8,11-12,16,19H,4-6,9-10H2,1-3H3/t16-/m0/s1
InChIKeyMDALTVKKBWBFOF-INIZCTEOSA-N
MW372.92 g/mol
LogP2.96
Rot. Bonds5

About 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide

3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide (PubChem CID 110349136) has the molecular formula C17H25ClN2O3S and a molecular weight of 372.92 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide
PubChem CID110349136
Molecular FormulaC17H25ClN2O3S
Molecular Weight372.92 g/mol
Exact Mass372.13
IUPAC Name3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCCCC2)C(C)C)cc1Cl
InChIInChI=1S/C17H25ClN2O3S/c1-12(2)16(17(21)20-9-5-4-6-10-20)19-24(22,23)14-8-7-13(3)15(18)11-14/h7-8,11-12,16,19H,4-6,9-10H2,1-3H3/t16-/m0/s1
InChIKeyMDALTVKKBWBFOF-INIZCTEOSA-N
XLogP2.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670347
3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide
CID 86949455
4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670291
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide
CID 110348691
3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 94797865
4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]benzenesulfonamide
CID 41255102
4-methyl-N-[(2S,3R)-3-methyl-1,4-dioxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 58703519
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 18108558
4-chloro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 40811378
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2-methylphenyl)methanesulfonamide
CID 110349138
2-chloro-N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]benzenesulfonamide
CID 110348840

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide (CID 110349136) is 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCCCC2)C(C)C)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide?
The InChIKey is MDALTVKKBWBFOF-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25ClN2O3S/c1-12(2)16(17(21)20-9-5-4-6-10-20)19-24(22,23)14-8-7-13(3)15(18)11-14/h7-8,11-12,16,19H,4-6,9-10H2,1-3H3/t16-/m0/s1.
What are the key properties of 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide?
3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide has a molecular weight of 372.92 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 110349136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).