N-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

C28H25Cl3N4O3S — CID 127027989

IUPACN-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C28H25Cl3N4O3S/c1-18-26(28(36)32-22-13-15-34(16-14-22)39(37,38)23-5-3-2-4-6-23)33-35(25-12-11-21(30)17-24(25)31)27(18)19-7-9-20(29)10-8-19/h2-12,17,22H,13-16H2,1H3,(H,32,36)
InChIKeyWYHYTNRLMPMNMY-UHFFFAOYSA-N
MW603.96 g/mol
LogP6.39
Rot. Bonds6

About N-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

N-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 127027989) has the molecular formula C28H25Cl3N4O3S and a molecular weight of 603.96 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
PubChem CID127027989
Molecular FormulaC28H25Cl3N4O3S
Molecular Weight603.96 g/mol
Exact Mass602.07
IUPAC NameN-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C28H25Cl3N4O3S/c1-18-26(28(36)32-22-13-15-34(16-14-22)39(37,38)23-5-3-2-4-6-23)33-35(25-12-11-21(30)17-24(25)31)27(18)19-7-9-20(29)10-8-19/h2-12,17,22H,13-16H2,1H3,(H,32,36)
InChIKeyWYHYTNRLMPMNMY-UHFFFAOYSA-N
XLogP6.39
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.96
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (CID 127027989) is N-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The InChIKey is WYHYTNRLMPMNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl3N4O3S/c1-18-26(28(36)32-22-13-15-34(16-14-22)39(37,38)23-5-3-2-4-6-23)33-35(25-12-11-21(30)17-24(25)31)27(18)19-7-9-20(29)10-8-19/h2-12,17,22H,13-16H2,1H3,(H,32,36).
What are the key properties of N-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
N-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 603.96 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 127027989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).