1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide

C23H26ClN5O4S2 — CID 133159647

IUPAC1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCSc3n[nH]c(-c4ccccc4)n3)C2)cc1Cl
InChIInChI=1S/C23H26ClN5O4S2/c1-33-20-10-9-18(14-19(20)24)35(31,32)29-12-5-8-17(15-29)22(30)25-11-13-34-23-26-21(27-28-23)16-6-3-2-4-7-16/h2-4,6-7,9-10,14,17H,5,8,11-13,15H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyHDVYNJLHZTVMHC-UHFFFAOYSA-N
MW536.08 g/mol
LogP3.44
Rot. Bonds9

About 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide

1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide (PubChem CID 133159647) has the molecular formula C23H26ClN5O4S2 and a molecular weight of 536.08 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide
PubChem CID133159647
Molecular FormulaC23H26ClN5O4S2
Molecular Weight536.08 g/mol
Exact Mass535.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCSc3n[nH]c(-c4ccccc4)n3)C2)cc1Cl
InChIInChI=1S/C23H26ClN5O4S2/c1-33-20-10-9-18(14-19(20)24)35(31,32)29-12-5-8-17(15-29)22(30)25-11-13-34-23-26-21(27-28-23)16-6-3-2-4-7-16/h2-4,6-7,9-10,14,17H,5,8,11-13,15H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyHDVYNJLHZTVMHC-UHFFFAOYSA-N
XLogP3.44
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.08
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide
CID 133159576
(3S)-1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide
CID 125049321
N-(2-aminoethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971495
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 41302670
(3R)-N-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41302674
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methylbutyl)piperidine-3-carboxamide
CID 3671861
N-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 3214843
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 41302656
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 3969532
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide
CID 100796009
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-phenylpiperidine-3-carboxamide
CID 1457022
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549955

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide (CID 133159647) is 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCSc3n[nH]c(-c4ccccc4)n3)C2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide?
The InChIKey is HDVYNJLHZTVMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4S2/c1-33-20-10-9-18(14-19(20)24)35(31,32)29-12-5-8-17(15-29)22(30)25-11-13-34-23-26-21(27-28-23)16-6-3-2-4-7-16/h2-4,6-7,9-10,14,17H,5,8,11-13,15H2,1H3,(H,25,30)(H,26,27,28).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide?
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide has a molecular weight of 536.08 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 133159647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).