N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]triazol-1-yl]-4-methylbenzamide

C32H34FN7O4S — CID 21097115

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]triazol-1-yl]-4-methylbenzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(-c5ccc(F)cc5)c4C)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C32H34FN7O4S/c1-19-8-9-21(31(41)35-26-15-22(32(3,4)5)16-27(30(26)44-6)37-45(7,42)43)14-29(19)39-18-28(36-38-39)25-17-34-40(20(25)2)24-12-10-23(33)11-13-24/h8-18,37H,1-7H3,(H,35,41)
InChIKeyURBYLHUHPWSBFM-UHFFFAOYSA-N
MW631.73 g/mol
LogP5.81
Rot. Bonds8

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]triazol-1-yl]-4-methylbenzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]triazol-1-yl]-4-methylbenzamide (PubChem CID 21097115) has the molecular formula C32H34FN7O4S and a molecular weight of 631.73 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]triazol-1-yl]-4-methylbenzamide
PubChem CID21097115
Molecular FormulaC32H34FN7O4S
Molecular Weight631.73 g/mol
Exact Mass631.24
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]triazol-1-yl]-4-methylbenzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(-c5ccc(F)cc5)c4C)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C32H34FN7O4S/c1-19-8-9-21(31(41)35-26-15-22(32(3,4)5)16-27(30(26)44-6)37-45(7,42)43)14-29(19)39-18-28(36-38-39)25-17-34-40(20(25)2)24-12-10-23(33)11-13-24/h8-18,37H,1-7H3,(H,35,41)
InChIKeyURBYLHUHPWSBFM-UHFFFAOYSA-N
XLogP5.81
TPSA133.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.73
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]triazol-1-yl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]triazol-1-yl]-4-methylbenzamide (CID 21097115) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]triazol-1-yl]-4-methylbenzamide is COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(-c5ccc(F)cc5)c4C)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]triazol-1-yl]-4-methylbenzamide?
The InChIKey is URBYLHUHPWSBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O4S/c1-19-8-9-21(31(41)35-26-15-22(32(3,4)5)16-27(30(26)44-6)37-45(7,42)43)14-29(19)39-18-28(36-38-39)25-17-34-40(20(25)2)24-12-10-23(33)11-13-24/h8-18,37H,1-7H3,(H,35,41).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]triazol-1-yl]-4-methylbenzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]triazol-1-yl]-4-methylbenzamide has a molecular weight of 631.73 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 21097115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).