(3S)-N-[(Z)-2-methylpentan-3-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C19H29N3O3S — CID 9409068

IUPAC(3S)-N-[(Z)-2-methylpentan-3-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCC/C(=N/NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1)C(C)C
InChIInChI=1S/C19H29N3O3S/c1-5-18(14(2)3)20-21-19(23)16-7-6-12-22(13-16)26(24,25)17-10-8-15(4)9-11-17/h8-11,14,16H,5-7,12-13H2,1-4H3,(H,21,23)/b20-18-/t16-/m0/s1
InChIKeyRGDCFEBPYBQXGQ-MXLIYFDZSA-N
MW379.53 g/mol
LogP2.93
Rot. Bonds6

About (3S)-N-[(Z)-2-methylpentan-3-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[(Z)-2-methylpentan-3-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 9409068) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is (3S)-N-[(Z)-2-methylpentan-3-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-2-methylpentan-3-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID9409068
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name(3S)-N-[(Z)-2-methylpentan-3-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCC/C(=N/NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1)C(C)C
InChIInChI=1S/C19H29N3O3S/c1-5-18(14(2)3)20-21-19(23)16-7-6-12-22(13-16)26(24,25)17-10-8-15(4)9-11-17/h8-11,14,16H,5-7,12-13H2,1-4H3,(H,21,23)/b20-18-/t16-/m0/s1
InChIKeyRGDCFEBPYBQXGQ-MXLIYFDZSA-N
XLogP2.93
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-N-[(Z)-2-methylpentan-3-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-[(Z)-5-methylhexan-2-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 9409061
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
N-(4-butan-2-ylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3197055
(3R)-N-[4-[(2S)-butan-2-yl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 7145286
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
(2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid
CID 119369114
N-(2-methylbutan-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 5007860
1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea
CID 8729712
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-2-methylpentan-3-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-2-methylpentan-3-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 9409068) is (3S)-N-[(Z)-2-methylpentan-3-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-2-methylpentan-3-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-2-methylpentan-3-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is CC/C(=N/NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1)C(C)C.
What is the InChIKey of (3S)-N-[(Z)-2-methylpentan-3-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is RGDCFEBPYBQXGQ-MXLIYFDZSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-5-18(14(2)3)20-21-19(23)16-7-6-12-22(13-16)26(24,25)17-10-8-15(4)9-11-17/h8-11,14,16H,5-7,12-13H2,1-4H3,(H,21,23)/b20-18-/t16-/m0/s1.
What are the key properties of (3S)-N-[(Z)-2-methylpentan-3-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[(Z)-2-methylpentan-3-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-2-methylpentan-3-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 9409068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).