3-[[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]methyl]-N-methylbenzenesulfonamide

C21H25ClN4O2S — CID 86884435

IUPAC3-[[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(CNCc2c(C)nn(Cc3ccc(C)cc3)c2Cl)c1
InChIInChI=1S/C21H25ClN4O2S/c1-15-7-9-17(10-8-15)14-26-21(22)20(16(2)25-26)13-24-12-18-5-4-6-19(11-18)29(27,28)23-3/h4-11,23-24H,12-14H2,1-3H3
InChIKeyRODWWGZWSBPPRI-UHFFFAOYSA-N
MW432.98 g/mol
LogP3.40
Rot. Bonds8

About 3-[[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]methyl]-N-methylbenzenesulfonamide

3-[[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]methyl]-N-methylbenzenesulfonamide (PubChem CID 86884435) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is 3-[[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]methyl]-N-methylbenzenesulfonamide
PubChem CID86884435
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC Name3-[[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(CNCc2c(C)nn(Cc3ccc(C)cc3)c2Cl)c1
InChIInChI=1S/C21H25ClN4O2S/c1-15-7-9-17(10-8-15)14-26-21(22)20(16(2)25-26)13-24-12-18-5-4-6-19(11-18)29(27,28)23-3/h4-11,23-24H,12-14H2,1-3H3
InChIKeyRODWWGZWSBPPRI-UHFFFAOYSA-N
XLogP3.40
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]methyl]-N-methylbenzenesulfonamide (CID 86884435) is 3-[[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]methyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(CNCc2c(C)nn(Cc3ccc(C)cc3)c2Cl)c1.
What is the InChIKey of 3-[[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]methyl]-N-methylbenzenesulfonamide?
The InChIKey is RODWWGZWSBPPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c1-15-7-9-17(10-8-15)14-26-21(22)20(16(2)25-26)13-24-12-18-5-4-6-19(11-18)29(27,28)23-3/h4-11,23-24H,12-14H2,1-3H3.
What are the key properties of 3-[[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]methyl]-N-methylbenzenesulfonamide?
3-[[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]methyl]-N-methylbenzenesulfonamide has a molecular weight of 432.98 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 86884435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).