1-(4-chlorophenyl)sulfonyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidine-4-carboxamide

C26H31ClN4O5S — CID 19341385

IUPAC1-(4-chlorophenyl)sulfonyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidine-4-carboxamide
SMILESCOc1ccc(Cn2nc(C)c(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c2C)cc1OC
InChIInChI=1S/C26H31ClN4O5S/c1-17-25(18(2)31(29-17)16-19-5-10-23(35-3)24(15-19)36-4)28-26(32)20-11-13-30(14-12-20)37(33,34)22-8-6-21(27)7-9-22/h5-10,15,20H,11-14,16H2,1-4H3,(H,28,32)
InChIKeyVHQFRZMEGDZSLY-UHFFFAOYSA-N
MW547.08 g/mol
LogP4.26
Rot. Bonds8

About 1-(4-chlorophenyl)sulfonyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidine-4-carboxamide

1-(4-chlorophenyl)sulfonyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidine-4-carboxamide (PubChem CID 19341385) has the molecular formula C26H31ClN4O5S and a molecular weight of 547.08 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidine-4-carboxamide
PubChem CID19341385
Molecular FormulaC26H31ClN4O5S
Molecular Weight547.08 g/mol
Exact Mass546.17
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidine-4-carboxamide
SMILESCOc1ccc(Cn2nc(C)c(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c2C)cc1OC
InChIInChI=1S/C26H31ClN4O5S/c1-17-25(18(2)31(29-17)16-19-5-10-23(35-3)24(15-19)36-4)28-26(32)20-11-13-30(14-12-20)37(33,34)22-8-6-21(27)7-9-22/h5-10,15,20H,11-14,16H2,1-4H3,(H,28,32)
InChIKeyVHQFRZMEGDZSLY-UHFFFAOYSA-N
XLogP4.26
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.08
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]piperidine-4-carboxamide
CID 19394207
N-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1088320
5-chloro-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methoxybenzamide
CID 19341336
1-(benzenesulfonyl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidine-4-carboxamide
CID 19408250
N-(5-chloro-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075516
1-(4-chlorophenyl)sulfonyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide
CID 19284740
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549718
1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 3607128
1-(4-tert-butylphenyl)sulfonyl-N-(5-chloro-2-methoxyphenyl)piperidine-4-carboxamide
CID 26582304
1-(3-chlorophenyl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 19449776
1-(4-chlorophenyl)sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 27234775
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide
CID 1088323

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidine-4-carboxamide (CID 19341385) is 1-(4-chlorophenyl)sulfonyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidine-4-carboxamide is COc1ccc(Cn2nc(C)c(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c2C)cc1OC.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidine-4-carboxamide?
The InChIKey is VHQFRZMEGDZSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O5S/c1-17-25(18(2)31(29-17)16-19-5-10-23(35-3)24(15-19)36-4)28-26(32)20-11-13-30(14-12-20)37(33,34)22-8-6-21(27)7-9-22/h5-10,15,20H,11-14,16H2,1-4H3,(H,28,32).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidine-4-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidine-4-carboxamide has a molecular weight of 547.08 g/mol, XLogP of 4.26, 8 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-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 19341385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).