(2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide

C21H24ClN5O3S — CID 92890332

IUPAC(2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
SMILESCCCn1nnc2cc(S(=O)(=O)N3CCCC[C@H]3C(=O)Nc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C21H24ClN5O3S/c1-2-12-26-19-11-10-17(14-18(19)24-25-26)31(29,30)27-13-4-3-5-20(27)21(28)23-16-8-6-15(22)7-9-16/h6-11,14,20H,2-5,12-13H2,1H3,(H,23,28)/t20-/m0/s1
InChIKeySKPOREXDMWXMJA-FQEVSTJZSA-N
MW461.98 g/mol
LogP3.68
Rot. Bonds6

About (2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide

(2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide (PubChem CID 92890332) has the molecular formula C21H24ClN5O3S and a molecular weight of 461.98 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
PubChem CID92890332
Molecular FormulaC21H24ClN5O3S
Molecular Weight461.98 g/mol
Exact Mass461.13
IUPAC Name(2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
SMILESCCCn1nnc2cc(S(=O)(=O)N3CCCC[C@H]3C(=O)Nc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C21H24ClN5O3S/c1-2-12-26-19-11-10-17(14-18(19)24-25-26)31(29,30)27-13-4-3-5-20(27)21(28)23-16-8-6-15(22)7-9-16/h6-11,14,20H,2-5,12-13H2,1H3,(H,23,28)/t20-/m0/s1
InChIKeySKPOREXDMWXMJA-FQEVSTJZSA-N
XLogP3.68
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.98
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 50787431
(2R)-N-(3-methoxyphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 92890327
N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 46330249
N-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 50787612
N-[(5-methylfuran-2-yl)methyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 46330248
N-[(2-methoxyphenyl)methyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 50787355
(2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 92890308
ethyl 4-[[(2R)-1-(4-chlorophenyl)sulfonylpiperidine-2-carbonyl]amino]benzoate
CID 92887700
1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110852
N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
CID 50787443
N-(3,4-dimethoxyphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-4-carboxamide
CID 46330151
(2R)-N-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865501

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide (CID 92890332) is (2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide is CCCn1nnc2cc(S(=O)(=O)N3CCCC[C@H]3C(=O)Nc3ccc(Cl)cc3)ccc21.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide?
The InChIKey is SKPOREXDMWXMJA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24ClN5O3S/c1-2-12-26-19-11-10-17(14-18(19)24-25-26)31(29,30)27-13-4-3-5-20(27)21(28)23-16-8-6-15(22)7-9-16/h6-11,14,20H,2-5,12-13H2,1H3,(H,23,28)/t20-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide?
(2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide has a molecular weight of 461.98 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 92890332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).