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

C24H31ClN4O2S — CID 58561126

IUPAC4-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3ccc(Cl)c(CN(C)C)c3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C24H31ClN4O2S/c1-16(2)13-23-24(17(3)29(6)26-23)27-32(30,31)21-10-7-18(8-11-21)19-9-12-22(25)20(14-19)15-28(4)5/h7-12,14,16,27H,13,15H2,1-6H3
InChIKeyVGAIOTAXVWWJSW-UHFFFAOYSA-N
MW475.06 g/mol
LogP5.11
Rot. Bonds8

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

4-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 58561126) has the molecular formula C24H31ClN4O2S and a molecular weight of 475.06 g/mol. Its IUPAC name is 4-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
PubChem CID58561126
Molecular FormulaC24H31ClN4O2S
Molecular Weight475.06 g/mol
Exact Mass474.19
IUPAC Name4-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3ccc(Cl)c(CN(C)C)c3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C24H31ClN4O2S/c1-16(2)13-23-24(17(3)29(6)26-23)27-32(30,31)21-10-7-18(8-11-21)19-9-12-22(25)20(14-19)15-28(4)5/h7-12,14,16,27H,13,15H2,1-6H3
InChIKeyVGAIOTAXVWWJSW-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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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide (CID 58561126) is 4-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide is Cc1c(NS(=O)(=O)c2ccc(-c3ccc(Cl)c(CN(C)C)c3)cc2)c(CC(C)C)nn1C.
What is the InChIKey of 4-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is VGAIOTAXVWWJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O2S/c1-16(2)13-23-24(17(3)29(6)26-23)27-32(30,31)21-10-7-18(8-11-21)19-9-12-22(25)20(14-19)15-28(4)5/h7-12,14,16,27H,13,15H2,1-6H3.
What are the key properties of 4-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
4-[4-chloro-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 4-[4-chloro-3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 58561126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).