(3S)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C20H25N3O3S — CID 11941075

IUPAC(3S)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N/N=C3/C[C@H]4C=CC[C@H]34)C2)cc1
InChIInChI=1S/C20H25N3O3S/c1-14-7-9-17(10-8-14)27(25,26)23-11-3-5-16(13-23)20(24)22-21-19-12-15-4-2-6-18(15)19/h2,4,7-10,15-16,18H,3,5-6,11-13H2,1H3,(H,22,24)/b21-19-/t15-,16+,18+/m1/s1
InChIKeySMLJSQWNGCQHCM-MEGKHKLASA-N
MW387.51 g/mol
LogP2.46
Rot. Bonds4

About (3S)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 11941075) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is (3S)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID11941075
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name(3S)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N/N=C3/C[C@H]4C=CC[C@H]34)C2)cc1
InChIInChI=1S/C20H25N3O3S/c1-14-7-9-17(10-8-14)27(25,26)23-11-3-5-16(13-23)20(24)22-21-19-12-15-4-2-6-18(15)19/h2,4,7-10,15-16,18H,3,5-6,11-13H2,1H3,(H,22,24)/b21-19-/t15-,16+,18+/m1/s1
InChIKeySMLJSQWNGCQHCM-MEGKHKLASA-N
XLogP2.46
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
(3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473922
(3S)-N-[(Z)-5-methylhexan-2-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 9409061
N-(2-methylbutan-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 5007860
(3R)-N-[2-(dimethylamino)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156195
(3S)-N-[(Z)-2-methylpentan-3-ylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 9409068
(3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135852698
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
(3R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 9409027

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 11941075) is (3S)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N/N=C3/C[C@H]4C=CC[C@H]34)C2)cc1.
What is the InChIKey of (3S)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is SMLJSQWNGCQHCM-MEGKHKLASA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-14-7-9-17(10-8-14)27(25,26)23-11-3-5-16(13-23)20(24)22-21-19-12-15-4-2-6-18(15)19/h2,4,7-10,15-16,18H,3,5-6,11-13H2,1H3,(H,22,24)/b21-19-/t15-,16+,18+/m1/s1.
What are the key properties of (3S)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 11941075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).