(3S)-N-[(Z)-5-methylhexan-2-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C20H31N3O3S — CID 9409061

IUPAC(3S)-N-[(Z)-5-methylhexan-2-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESC/C(CCC(C)C)=N/NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H31N3O3S/c1-15(2)7-10-17(4)21-22-20(24)18-6-5-13-23(14-18)27(25,26)19-11-8-16(3)9-12-19/h8-9,11-12,15,18H,5-7,10,13-14H2,1-4H3,(H,22,24)/b21-17-/t18-/m0/s1
InChIKeyJMICLAKXVMHVNH-HGBKYHTQSA-N
MW393.55 g/mol
LogP3.32
Rot. Bonds7

About (3S)-N-[(Z)-5-methylhexan-2-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[(Z)-5-methylhexan-2-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 9409061) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is (3S)-N-[(Z)-5-methylhexan-2-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-5-methylhexan-2-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID9409061
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name(3S)-N-[(Z)-5-methylhexan-2-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESC/C(CCC(C)C)=N/NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H31N3O3S/c1-15(2)7-10-17(4)21-22-20(24)18-6-5-13-23(14-18)27(25,26)19-11-8-16(3)9-12-19/h8-9,11-12,15,18H,5-7,10,13-14H2,1-4H3,(H,22,24)/b21-17-/t18-/m0/s1
InChIKeyJMICLAKXVMHVNH-HGBKYHTQSA-N
XLogP3.32
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 53.32
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'}

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Related Compounds

(3S)-N-[(Z)-2-methylpentan-3-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 9409068
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
(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
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
N-(2-aminoethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119383671
N-(1-amino-2,4-dimethylpentan-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119598801
(3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473922
N-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide
CID 27679269
(3R)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100666449

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-5-methylhexan-2-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-5-methylhexan-2-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 9409061) is (3S)-N-[(Z)-5-methylhexan-2-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-5-methylhexan-2-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-5-methylhexan-2-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is C/C(CCC(C)C)=N/NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of (3S)-N-[(Z)-5-methylhexan-2-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is JMICLAKXVMHVNH-HGBKYHTQSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-15(2)7-10-17(4)21-22-20(24)18-6-5-13-23(14-18)27(25,26)19-11-8-16(3)9-12-19/h8-9,11-12,15,18H,5-7,10,13-14H2,1-4H3,(H,22,24)/b21-17-/t18-/m0/s1.
What are the key properties of (3S)-N-[(Z)-5-methylhexan-2-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[(Z)-5-methylhexan-2-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 393.55 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-5-methylhexan-2-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 9409061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).