(3S)-N-[3-(4-chlorophenyl)propyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

C19H25ClN4O3S — CID 51587994

IUPAC(3S)-N-[3-(4-chlorophenyl)propyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCc3ccc(Cl)cc3)C2)cn1
InChIInChI=1S/C19H25ClN4O3S/c1-23-14-18(12-22-23)28(26,27)24-11-3-5-16(13-24)19(25)21-10-2-4-15-6-8-17(20)9-7-15/h6-9,12,14,16H,2-5,10-11,13H2,1H3,(H,21,25)/t16-/m0/s1
InChIKeySBKGCEZEXXQKQD-INIZCTEOSA-N
MW424.95 g/mol
LogP2.22
Rot. Bonds7

About (3S)-N-[3-(4-chlorophenyl)propyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

(3S)-N-[3-(4-chlorophenyl)propyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 51587994) has the molecular formula C19H25ClN4O3S and a molecular weight of 424.95 g/mol. Its IUPAC name is (3S)-N-[3-(4-chlorophenyl)propyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(4-chlorophenyl)propyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
PubChem CID51587994
Molecular FormulaC19H25ClN4O3S
Molecular Weight424.95 g/mol
Exact Mass424.13
IUPAC Name(3S)-N-[3-(4-chlorophenyl)propyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCc3ccc(Cl)cc3)C2)cn1
InChIInChI=1S/C19H25ClN4O3S/c1-23-14-18(12-22-23)28(26,27)24-11-3-5-16(13-24)19(25)21-10-2-4-15-6-8-17(20)9-7-15/h6-9,12,14,16H,2-5,10-11,13H2,1H3,(H,21,25)/t16-/m0/s1
InChIKeySBKGCEZEXXQKQD-INIZCTEOSA-N
XLogP2.22
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-[3-(4-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 55920266
1-(4-chlorophenyl)sulfonyl-N-[3-(3,4-dimethoxyphenyl)propyl]piperidine-3-carboxamide
CID 133189543
N-[2-(4-chlorophenyl)ethyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 122175043
1-(benzenesulfonyl)-N-[3-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 133167768
N-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 86973039
(3R)-N-[3-(2-chlorophenyl)propyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100675499
1-(benzenesulfonyl)-N-[3-(4-hydroxyphenyl)propyl]piperidine-3-carboxamide
CID 86972828
N-[3-(4-fluorophenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168061
(3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 100675660
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 51393659
(3S)-1-(2,5-dichlorophenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 100801246
1-(2,5-dichlorophenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133197613

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(4-chlorophenyl)propyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(4-chlorophenyl)propyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (CID 51587994) is (3S)-N-[3-(4-chlorophenyl)propyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(4-chlorophenyl)propyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(4-chlorophenyl)propyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCc3ccc(Cl)cc3)C2)cn1.
What is the InChIKey of (3S)-N-[3-(4-chlorophenyl)propyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is SBKGCEZEXXQKQD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25ClN4O3S/c1-23-14-18(12-22-23)28(26,27)24-11-3-5-16(13-24)19(25)21-10-2-4-15-6-8-17(20)9-7-15/h6-9,12,14,16H,2-5,10-11,13H2,1H3,(H,21,25)/t16-/m0/s1.
What are the key properties of (3S)-N-[3-(4-chlorophenyl)propyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[3-(4-chlorophenyl)propyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 424.95 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(4-chlorophenyl)propyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 51587994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).