5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[[4-(methanesulfonamidomethyl)cyclohexyl]methyl]-4-methylpyrazole-3-carboxamide

C26H29Cl3N4O3S — CID 53483967

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[[4-(methanesulfonamidomethyl)cyclohexyl]methyl]-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCC2CCC(CNS(C)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H29Cl3N4O3S/c1-16-24(26(34)30-14-17-3-5-18(6-4-17)15-31-37(2,35)36)32-33(23-12-11-21(28)13-22(23)29)25(16)19-7-9-20(27)10-8-19/h7-13,17-18,31H,3-6,14-15H2,1-2H3,(H,30,34)
InChIKeyXCUGJBBEKXFPSM-UHFFFAOYSA-N
MW583.97 g/mol
LogP5.89
Rot. Bonds8

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[[4-(methanesulfonamidomethyl)cyclohexyl]methyl]-4-methylpyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[[4-(methanesulfonamidomethyl)cyclohexyl]methyl]-4-methylpyrazole-3-carboxamide (PubChem CID 53483967) has the molecular formula C26H29Cl3N4O3S and a molecular weight of 583.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[[4-(methanesulfonamidomethyl)cyclohexyl]methyl]-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[[4-(methanesulfonamidomethyl)cyclohexyl]methyl]-4-methylpyrazole-3-carboxamide
PubChem CID53483967
Molecular FormulaC26H29Cl3N4O3S
Molecular Weight583.97 g/mol
Exact Mass582.10
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[[4-(methanesulfonamidomethyl)cyclohexyl]methyl]-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCC2CCC(CNS(C)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H29Cl3N4O3S/c1-16-24(26(34)30-14-17-3-5-18(6-4-17)15-31-37(2,35)36)32-33(23-12-11-21(28)13-22(23)29)25(16)19-7-9-20(27)10-8-19/h7-13,17-18,31H,3-6,14-15H2,1-2H3,(H,30,34)
InChIKeyXCUGJBBEKXFPSM-UHFFFAOYSA-N
XLogP5.89
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.97
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[[4-(methanesulfonamidomethyl)cyclohexyl]methyl]-4-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[[4-(methanesulfonamidomethyl)cyclohexyl]methyl]-4-methylpyrazole-3-carboxamide (CID 53483967) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[[4-(methanesulfonamidomethyl)cyclohexyl]methyl]-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[[4-(methanesulfonamidomethyl)cyclohexyl]methyl]-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[[4-(methanesulfonamidomethyl)cyclohexyl]methyl]-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NCC2CCC(CNS(C)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[[4-(methanesulfonamidomethyl)cyclohexyl]methyl]-4-methylpyrazole-3-carboxamide?
The InChIKey is XCUGJBBEKXFPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl3N4O3S/c1-16-24(26(34)30-14-17-3-5-18(6-4-17)15-31-37(2,35)36)32-33(23-12-11-21(28)13-22(23)29)25(16)19-7-9-20(27)10-8-19/h7-13,17-18,31H,3-6,14-15H2,1-2H3,(H,30,34).
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[[4-(methanesulfonamidomethyl)cyclohexyl]methyl]-4-methylpyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[[4-(methanesulfonamidomethyl)cyclohexyl]methyl]-4-methylpyrazole-3-carboxamide has a molecular weight of 583.97 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[[4-(methanesulfonamidomethyl)cyclohexyl]methyl]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 53483967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).