4-[(2,6-dichlorobenzoyl)amino]-1-[2-(4-methoxyphenyl)ethylsulfonyl]-N-piperidin-4-ylpyrazole-3-carboxamide

C25H27Cl2N5O5S — CID 171649627

IUPAC4-[(2,6-dichlorobenzoyl)amino]-1-[2-(4-methoxyphenyl)ethylsulfonyl]-N-piperidin-4-ylpyrazole-3-carboxamide
SMILESCOc1ccc(CCS(=O)(=O)n2cc(NC(=O)c3c(Cl)cccc3Cl)c(C(=O)NC3CCNCC3)n2)cc1
InChIInChI=1S/C25H27Cl2N5O5S/c1-37-18-7-5-16(6-8-18)11-14-38(35,36)32-15-21(30-24(33)22-19(26)3-2-4-20(22)27)23(31-32)25(34)29-17-9-12-28-13-10-17/h2-8,15,17,28H,9-14H2,1H3,(H,29,34)(H,30,33)
InChIKeyJNZPLCAHGCXURJ-UHFFFAOYSA-N
MW580.49 g/mol
LogP3.35
Rot. Bonds9

About 4-[(2,6-dichlorobenzoyl)amino]-1-[2-(4-methoxyphenyl)ethylsulfonyl]-N-piperidin-4-ylpyrazole-3-carboxamide

4-[(2,6-dichlorobenzoyl)amino]-1-[2-(4-methoxyphenyl)ethylsulfonyl]-N-piperidin-4-ylpyrazole-3-carboxamide (PubChem CID 171649627) has the molecular formula C25H27Cl2N5O5S and a molecular weight of 580.49 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-1-[2-(4-methoxyphenyl)ethylsulfonyl]-N-piperidin-4-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[(2,6-dichlorobenzoyl)amino]-1-[2-(4-methoxyphenyl)ethylsulfonyl]-N-piperidin-4-ylpyrazole-3-carboxamide
PubChem CID171649627
Molecular FormulaC25H27Cl2N5O5S
Molecular Weight580.49 g/mol
Exact Mass579.11
IUPAC Name4-[(2,6-dichlorobenzoyl)amino]-1-[2-(4-methoxyphenyl)ethylsulfonyl]-N-piperidin-4-ylpyrazole-3-carboxamide
SMILESCOc1ccc(CCS(=O)(=O)n2cc(NC(=O)c3c(Cl)cccc3Cl)c(C(=O)NC3CCNCC3)n2)cc1
InChIInChI=1S/C25H27Cl2N5O5S/c1-37-18-7-5-16(6-8-18)11-14-38(35,36)32-15-21(30-24(33)22-19(26)3-2-4-20(22)27)23(31-32)25(34)29-17-9-12-28-13-10-17/h2-8,15,17,28H,9-14H2,1H3,(H,29,34)(H,30,33)
InChIKeyJNZPLCAHGCXURJ-UHFFFAOYSA-N
XLogP3.35
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.49
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(2,6-dichlorobenzoyl)amino]-1-methylsulfonyl-N-piperidin-4-ylpyrazole-3-carboxamide
CID 171649605
4-[(2,6-dichlorobenzoyl)amino]-1-(dodecoxymethyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride
CID 155229814
[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]methyl dodecanoate;hydrochloride
CID 165111593
propan-2-yl (2S)-2-[[[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate
CID 167138521
3-(4-methoxyphenyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119388852
4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2-dimethylpropanoyloxymethoxyphosphinous acid
CID 155713999
4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazol-1-ium-3-carboxamide
CID 143263793
4-(4-methoxyphenyl)-N-piperidin-4-ylbutanamide;hydrochloride
CID 119385919
N-[2-(4-methoxyphenyl)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119673146
6-(4-methoxyphenyl)-N-piperidin-4-ylhexanamide
CID 119387370
tert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate
CID 155229817
4-(4-methoxyphenyl)-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119449629

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-1-[2-(4-methoxyphenyl)ethylsulfonyl]-N-piperidin-4-ylpyrazole-3-carboxamide?
The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-1-[2-(4-methoxyphenyl)ethylsulfonyl]-N-piperidin-4-ylpyrazole-3-carboxamide (CID 171649627) is 4-[(2,6-dichlorobenzoyl)amino]-1-[2-(4-methoxyphenyl)ethylsulfonyl]-N-piperidin-4-ylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-1-[2-(4-methoxyphenyl)ethylsulfonyl]-N-piperidin-4-ylpyrazole-3-carboxamide?
The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-1-[2-(4-methoxyphenyl)ethylsulfonyl]-N-piperidin-4-ylpyrazole-3-carboxamide is COc1ccc(CCS(=O)(=O)n2cc(NC(=O)c3c(Cl)cccc3Cl)c(C(=O)NC3CCNCC3)n2)cc1.
What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-1-[2-(4-methoxyphenyl)ethylsulfonyl]-N-piperidin-4-ylpyrazole-3-carboxamide?
The InChIKey is JNZPLCAHGCXURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O5S/c1-37-18-7-5-16(6-8-18)11-14-38(35,36)32-15-21(30-24(33)22-19(26)3-2-4-20(22)27)23(31-32)25(34)29-17-9-12-28-13-10-17/h2-8,15,17,28H,9-14H2,1H3,(H,29,34)(H,30,33).
What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-1-[2-(4-methoxyphenyl)ethylsulfonyl]-N-piperidin-4-ylpyrazole-3-carboxamide?
4-[(2,6-dichlorobenzoyl)amino]-1-[2-(4-methoxyphenyl)ethylsulfonyl]-N-piperidin-4-ylpyrazole-3-carboxamide has a molecular weight of 580.49 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorobenzoyl)amino]-1-[2-(4-methoxyphenyl)ethylsulfonyl]-N-piperidin-4-ylpyrazole-3-carboxamide is sourced from PubChem (CID 171649627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).