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

C28H33N5O2S — CID 58561409

IUPACN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(pyridin-3-ylmethylamino)methyl]phenyl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3cccc(CNCc4cccnc4)c3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C28H33N5O2S/c1-20(2)15-27-28(21(3)33(4)31-27)32-36(34,35)26-12-10-24(11-13-26)25-9-5-7-22(16-25)17-30-19-23-8-6-14-29-18-23/h5-14,16,18,20,30,32H,15,17,19H2,1-4H3
InChIKeyXJRSVURAWNRILV-UHFFFAOYSA-N
MW503.67 g/mol
LogP5.08
Rot. Bonds10

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

N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(pyridin-3-ylmethylamino)methyl]phenyl]benzenesulfonamide (PubChem CID 58561409) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(pyridin-3-ylmethylamino)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(pyridin-3-ylmethylamino)methyl]phenyl]benzenesulfonamide
PubChem CID58561409
Molecular FormulaC28H33N5O2S
Molecular Weight503.67 g/mol
Exact Mass503.24
IUPAC NameN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(pyridin-3-ylmethylamino)methyl]phenyl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3cccc(CNCc4cccnc4)c3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C28H33N5O2S/c1-20(2)15-27-28(21(3)33(4)31-27)32-36(34,35)26-12-10-24(11-13-26)25-9-5-7-22(16-25)17-30-19-23-8-6-14-29-18-23/h5-14,16,18,20,30,32H,15,17,19H2,1-4H3
InChIKeyXJRSVURAWNRILV-UHFFFAOYSA-N
XLogP5.08
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 55.08
H-Bond Donors ≤ 52
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-[(pyridin-3-ylmethylamino)methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(pyridin-3-ylmethylamino)methyl]phenyl]benzenesulfonamide (CID 58561409) is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(pyridin-3-ylmethylamino)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(pyridin-3-ylmethylamino)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(pyridin-3-ylmethylamino)methyl]phenyl]benzenesulfonamide is Cc1c(NS(=O)(=O)c2ccc(-c3cccc(CNCc4cccnc4)c3)cc2)c(CC(C)C)nn1C.
What is the InChIKey of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(pyridin-3-ylmethylamino)methyl]phenyl]benzenesulfonamide?
The InChIKey is XJRSVURAWNRILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-20(2)15-27-28(21(3)33(4)31-27)32-36(34,35)26-12-10-24(11-13-26)25-9-5-7-22(16-25)17-30-19-23-8-6-14-29-18-23/h5-14,16,18,20,30,32H,15,17,19H2,1-4H3.
What are the key properties of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(pyridin-3-ylmethylamino)methyl]phenyl]benzenesulfonamide?
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(pyridin-3-ylmethylamino)methyl]phenyl]benzenesulfonamide has a molecular weight of 503.67 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 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-[(pyridin-3-ylmethylamino)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 58561409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).