N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]benzenesulfonamide

C29H35N5O2S — CID 58561252

IUPACN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3cccc(CN(C)Cc4cccnc4)c3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C29H35N5O2S/c1-21(2)16-28-29(22(3)34(5)31-28)32-37(35,36)27-13-11-25(12-14-27)26-10-6-8-23(17-26)19-33(4)20-24-9-7-15-30-18-24/h6-15,17-18,21,32H,16,19-20H2,1-5H3
InChIKeyOBZHYZUXXDQJSA-UHFFFAOYSA-N
MW517.70 g/mol
LogP5.42
Rot. Bonds10

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

N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]benzenesulfonamide (PubChem CID 58561252) has the molecular formula C29H35N5O2S and a molecular weight of 517.70 g/mol. Its IUPAC name is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]benzenesulfonamide
PubChem CID58561252
Molecular FormulaC29H35N5O2S
Molecular Weight517.70 g/mol
Exact Mass517.25
IUPAC NameN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3cccc(CN(C)Cc4cccnc4)c3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C29H35N5O2S/c1-21(2)16-28-29(22(3)34(5)31-28)32-37(35,36)27-13-11-25(12-14-27)26-10-6-8-23(17-26)19-33(4)20-24-9-7-15-30-18-24/h6-15,17-18,21,32H,16,19-20H2,1-5H3
InChIKeyOBZHYZUXXDQJSA-UHFFFAOYSA-N
XLogP5.42
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]benzenesulfonamide (CID 58561252) is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]benzenesulfonamide is Cc1c(NS(=O)(=O)c2ccc(-c3cccc(CN(C)Cc4cccnc4)c3)cc2)c(CC(C)C)nn1C.
What is the InChIKey of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]benzenesulfonamide?
The InChIKey is OBZHYZUXXDQJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2S/c1-21(2)16-28-29(22(3)34(5)31-28)32-37(35,36)27-13-11-25(12-14-27)26-10-6-8-23(17-26)19-33(4)20-24-9-7-15-30-18-24/h6-15,17-18,21,32H,16,19-20H2,1-5H3.
What are the key properties of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]benzenesulfonamide?
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]benzenesulfonamide has a molecular weight of 517.70 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 58561252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).