(3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide

C21H25N3O4S — CID 9473922

IUPAC(3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
SMILESCc1ccc(C(=O)NNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C21H25N3O4S/c1-15-5-9-17(10-6-15)20(25)22-23-21(26)18-4-3-13-24(14-18)29(27,28)19-11-7-16(2)8-12-19/h5-12,18H,3-4,13-14H2,1-2H3,(H,22,25)(H,23,26)/t18-/m0/s1
InChIKeyODIRXYBVSHAVHG-SFHVURJKSA-N
MW415.52 g/mol
LogP2.17
Rot. Bonds4

About (3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide

(3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide (PubChem CID 9473922) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is (3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
PubChem CID9473922
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name(3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
SMILESCc1ccc(C(=O)NNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C21H25N3O4S/c1-15-5-9-17(10-6-15)20(25)22-23-21(26)18-4-3-13-24(14-18)29(27,28)19-11-7-16(2)8-12-19/h5-12,18H,3-4,13-14H2,1-2H3,(H,22,25)(H,23,26)/t18-/m0/s1
InChIKeyODIRXYBVSHAVHG-SFHVURJKSA-N
XLogP2.17
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
N'-(3-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 17476145
(3R)-N'-(4-methylbenzoyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide
CID 9086805
N'-benzoyl-1-(4-chlorophenyl)sulfonylpiperidine-3-carbohydrazide
CID 55511757
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
(3S)-N-[4-(dimethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125072575
N-(2-aminoethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119383671
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
(3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156240
ethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate
CID 9087133
N-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide
CID 27679269

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide?
The IUPAC name of (3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide (CID 9473922) is (3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide is Cc1ccc(C(=O)NNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1.
What is the InChIKey of (3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide?
The InChIKey is ODIRXYBVSHAVHG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-15-5-9-17(10-6-15)20(25)22-23-21(26)18-4-3-13-24(14-18)29(27,28)19-11-7-16(2)8-12-19/h5-12,18H,3-4,13-14H2,1-2H3,(H,22,25)(H,23,26)/t18-/m0/s1.
What are the key properties of (3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide?
(3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide has a molecular weight of 415.52 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide is sourced from PubChem (CID 9473922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).