(6S)-6-[(2R)-but-3-en-2-yl]-1-(3-carbamoyl-5-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide

C23H27ClN4O4S — CID 134331414

IUPAC(6S)-6-[(2R)-but-3-en-2-yl]-1-(3-carbamoyl-5-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide
SMILESC=C[C@@H](C)[C@@H]1CCCC(C(=O)NCc2ccccn2)N1S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1
InChIInChI=1S/C23H27ClN4O4S/c1-3-15(2)20-8-6-9-21(23(30)27-14-18-7-4-5-10-26-18)28(20)33(31,32)19-12-16(22(25)29)11-17(24)13-19/h3-5,7,10-13,15,20-21H,1,6,8-9,14H2,2H3,(H2,25,29)(H,27,30)/t15-,20+,21?/m1/s1
InChIKeyKUYATBKIRVCJGG-GZOQVGHDSA-N
MW491.01 g/mol
LogP2.88
Rot. Bonds8

About (6S)-6-[(2R)-but-3-en-2-yl]-1-(3-carbamoyl-5-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide

(6S)-6-[(2R)-but-3-en-2-yl]-1-(3-carbamoyl-5-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide (PubChem CID 134331414) has the molecular formula C23H27ClN4O4S and a molecular weight of 491.01 g/mol. Its IUPAC name is (6S)-6-[(2R)-but-3-en-2-yl]-1-(3-carbamoyl-5-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(6S)-6-[(2R)-but-3-en-2-yl]-1-(3-carbamoyl-5-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide
PubChem CID134331414
Molecular FormulaC23H27ClN4O4S
Molecular Weight491.01 g/mol
Exact Mass490.14
IUPAC Name(6S)-6-[(2R)-but-3-en-2-yl]-1-(3-carbamoyl-5-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide
SMILESC=C[C@@H](C)[C@@H]1CCCC(C(=O)NCc2ccccn2)N1S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1
InChIInChI=1S/C23H27ClN4O4S/c1-3-15(2)20-8-6-9-21(23(30)27-14-18-7-4-5-10-26-18)28(20)33(31,32)19-12-16(22(25)29)11-17(24)13-19/h3-5,7,10-13,15,20-21H,1,6,8-9,14H2,2H3,(H2,25,29)(H,27,30)/t15-,20+,21?/m1/s1
InChIKeyKUYATBKIRVCJGG-GZOQVGHDSA-N
XLogP2.88
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-[(2R)-but-3-en-2-yl]-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide
CID 134331440
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 30260757
(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124734521
1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 24672059
1-methylsulfonyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 110387791
3-(4-chlorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 42744790
1-(3,4-difluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 35747322
1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 42775734
1-methyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 110687259
1-(3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 113004473
(2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 51049673
(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 92641975

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(2R)-but-3-en-2-yl]-1-(3-carbamoyl-5-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide?
The IUPAC name of (6S)-6-[(2R)-but-3-en-2-yl]-1-(3-carbamoyl-5-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide (CID 134331414) is (6S)-6-[(2R)-but-3-en-2-yl]-1-(3-carbamoyl-5-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide.
What is the SMILES notation for (6S)-6-[(2R)-but-3-en-2-yl]-1-(3-carbamoyl-5-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide?
The canonical SMILES for (6S)-6-[(2R)-but-3-en-2-yl]-1-(3-carbamoyl-5-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide is C=C[C@@H](C)[C@@H]1CCCC(C(=O)NCc2ccccn2)N1S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1.
What is the InChIKey of (6S)-6-[(2R)-but-3-en-2-yl]-1-(3-carbamoyl-5-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide?
The InChIKey is KUYATBKIRVCJGG-GZOQVGHDSA-N. The full InChI is InChI=1S/C23H27ClN4O4S/c1-3-15(2)20-8-6-9-21(23(30)27-14-18-7-4-5-10-26-18)28(20)33(31,32)19-12-16(22(25)29)11-17(24)13-19/h3-5,7,10-13,15,20-21H,1,6,8-9,14H2,2H3,(H2,25,29)(H,27,30)/t15-,20+,21?/m1/s1.
What are the key properties of (6S)-6-[(2R)-but-3-en-2-yl]-1-(3-carbamoyl-5-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide?
(6S)-6-[(2R)-but-3-en-2-yl]-1-(3-carbamoyl-5-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide has a molecular weight of 491.01 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(2R)-but-3-en-2-yl]-1-(3-carbamoyl-5-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide is sourced from PubChem (CID 134331414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).