1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]piperidine-4-carboxamide

C25H24ClN5O4S — CID 3192899

IUPAC1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]piperidine-4-carboxamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc(Cl)cc5)CC4)cc3n2)cc1
InChIInChI=1S/C25H24ClN5O4S/c1-35-21-7-5-20(6-8-21)31-28-23-11-4-19(16-24(23)29-31)27-25(32)17-12-14-30(15-13-17)36(33,34)22-9-2-18(26)3-10-22/h2-11,16-17H,12-15H2,1H3,(H,27,32)
InChIKeyKJAGKWASKCCNCQ-UHFFFAOYSA-N
MW526.02 g/mol
LogP4.12
Rot. Bonds6

About 1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]piperidine-4-carboxamide

1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]piperidine-4-carboxamide (PubChem CID 3192899) has the molecular formula C25H24ClN5O4S and a molecular weight of 526.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]piperidine-4-carboxamide
PubChem CID3192899
Molecular FormulaC25H24ClN5O4S
Molecular Weight526.02 g/mol
Exact Mass525.12
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]piperidine-4-carboxamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc(Cl)cc5)CC4)cc3n2)cc1
InChIInChI=1S/C25H24ClN5O4S/c1-35-21-7-5-20(6-8-21)31-28-23-11-4-19(16-24(23)29-31)27-25(32)17-12-14-30(15-13-17)36(33,34)22-9-2-18(26)3-10-22/h2-11,16-17H,12-15H2,1H3,(H,27,32)
InChIKeyKJAGKWASKCCNCQ-UHFFFAOYSA-N
XLogP4.12
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.02
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]piperidine-4-carboxamide (CID 3192899) is 1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]piperidine-4-carboxamide is COc1ccc(-n2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc(Cl)cc5)CC4)cc3n2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]piperidine-4-carboxamide?
The InChIKey is KJAGKWASKCCNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4S/c1-35-21-7-5-20(6-8-21)31-28-23-11-4-19(16-24(23)29-31)27-25(32)17-12-14-30(15-13-17)36(33,34)22-9-2-18(26)3-10-22/h2-11,16-17H,12-15H2,1H3,(H,27,32).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]piperidine-4-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]piperidine-4-carboxamide has a molecular weight of 526.02 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3192899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).