3-chloro-4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide

C24H31ClN4O2S — CID 58561360

IUPAC3-chloro-4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3cccc(CN(C)C)c3)c(Cl)c2)c(CC(C)C)nn1C
InChIInChI=1S/C24H31ClN4O2S/c1-16(2)12-23-24(17(3)29(6)26-23)27-32(30,31)20-10-11-21(22(25)14-20)19-9-7-8-18(13-19)15-28(4)5/h7-11,13-14,16,27H,12,15H2,1-6H3
InChIKeySQANARMSVUDZMB-UHFFFAOYSA-N
MW475.06 g/mol
LogP5.11
Rot. Bonds8

About 3-chloro-4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide

3-chloro-4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 58561360) has the molecular formula C24H31ClN4O2S and a molecular weight of 475.06 g/mol. Its IUPAC name is 3-chloro-4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
PubChem CID58561360
Molecular FormulaC24H31ClN4O2S
Molecular Weight475.06 g/mol
Exact Mass474.19
IUPAC Name3-chloro-4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3cccc(CN(C)C)c3)c(Cl)c2)c(CC(C)C)nn1C
InChIInChI=1S/C24H31ClN4O2S/c1-16(2)12-23-24(17(3)29(6)26-23)27-32(30,31)20-10-11-21(22(25)14-20)19-9-7-8-18(13-19)15-28(4)5/h7-11,13-14,16,27H,12,15H2,1-6H3
InChIKeySQANARMSVUDZMB-UHFFFAOYSA-N
XLogP5.11
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.06
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-Dichloro-3'-[(Diethylamino)methyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)biphenyl-4-Sulfonamide
CID 54669606
2,6-Dichloro-4-[3-(4-Methylpiperazin-1-Yl)propyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)benzenesulfonamide
CID 58561326
US9156811, Ddd88557
CID 58561138
US9156811, Ddd90146
CID 58561285
2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 118722359
US9156811, Ddd88558
CID 57402327
US9156811, Ddd86212
CID 58561096
US9156811, Ddd86470
CID 58561161
US9156811, Ddd88196
CID 58561193
US9156811, Ddd100088
CID 58561212
US9156811, Ddd88191
CID 58561258
US9156811, Ddd86479
CID 58561313

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide (CID 58561360) is 3-chloro-4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide is Cc1c(NS(=O)(=O)c2ccc(-c3cccc(CN(C)C)c3)c(Cl)c2)c(CC(C)C)nn1C.
What is the InChIKey of 3-chloro-4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is SQANARMSVUDZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O2S/c1-16(2)12-23-24(17(3)29(6)26-23)27-32(30,31)20-10-11-21(22(25)14-20)19-9-7-8-18(13-19)15-28(4)5/h7-11,13-14,16,27H,12,15H2,1-6H3.
What are the key properties of 3-chloro-4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
3-chloro-4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide has a molecular weight of 475.06 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 58561360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).