3-cyano-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide

C16H21N3O3S — CID 95149605

IUPAC3-cyano-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCCC[C@@H]1C
InChIInChI=1S/C16H21N3O3S/c1-12-6-3-4-9-19(12)16(20)13(2)18-23(21,22)15-8-5-7-14(10-15)11-17/h5,7-8,10,12-13,18H,3-4,6,9H2,1-2H3/t12-,13-/m0/s1
InChIKeyQMWLVFLGSWTXMM-STQMWFEESA-N
MW335.43 g/mol
LogP1.63
Rot. Bonds4

About 3-cyano-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide

3-cyano-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide (PubChem CID 95149605) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
PubChem CID95149605
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name3-cyano-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCCC[C@@H]1C
InChIInChI=1S/C16H21N3O3S/c1-12-6-3-4-9-19(12)16(20)13(2)18-23(21,22)15-8-5-7-14(10-15)11-17/h5,7-8,10,12-13,18H,3-4,6,9H2,1-2H3/t12-,13-/m0/s1
InChIKeyQMWLVFLGSWTXMM-STQMWFEESA-N
XLogP1.63
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-cyano-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

3-methyl-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 95148436
propan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate
CID 124588327
3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994464
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
4-[[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-3-nitrobenzonitrile
CID 133285543
3-cyano-N-(1-cyclohexylpropyl)benzenesulfonamide
CID 62407232
N-(2-amino-1-cyclohexylethyl)-3-cyanobenzenesulfonamide
CID 115309375
1-(4-fluorophenyl)-N-[(2R)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 94811590
3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 75496514
2-(benzenesulfonamido)-N-(3-cyanophenyl)propanamide
CID 51143303
cis-(1R,3S)-3-[(3-cyanophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321518
3-cyano-N-(2-piperidin-1-ylpropyl)benzenesulfonamide
CID 61060484

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide (CID 95149605) is 3-cyano-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCCC[C@@H]1C.
What is the InChIKey of 3-cyano-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The InChIKey is QMWLVFLGSWTXMM-STQMWFEESA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-12-6-3-4-9-19(12)16(20)13(2)18-23(21,22)15-8-5-7-14(10-15)11-17/h5,7-8,10,12-13,18H,3-4,6,9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 3-cyano-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
3-cyano-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide has a molecular weight of 335.43 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 95149605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).