N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]triazole-4-carboxamide

C29H31FN6O5S — CID 10326155

IUPACN-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]triazole-4-carboxamide
SMILESCOc1c(NC(=O)c2ccc(F)c(-n3cc(C(=O)NCc4ccccc4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C29H31FN6O5S/c1-29(2,3)20-14-22(26(41-4)23(15-20)34-42(5,39)40)32-27(37)19-11-12-21(30)25(13-19)36-17-24(33-35-36)28(38)31-16-18-9-7-6-8-10-18/h6-15,17,34H,16H2,1-5H3,(H,31,38)(H,32,37)
InChIKeyJJDIIKNVGLYKMW-UHFFFAOYSA-N
MW594.67 g/mol
LogP4.27
Rot. Bonds9

About N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]triazole-4-carboxamide

N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]triazole-4-carboxamide (PubChem CID 10326155) has the molecular formula C29H31FN6O5S and a molecular weight of 594.67 g/mol. Its IUPAC name is N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]triazole-4-carboxamide
PubChem CID10326155
Molecular FormulaC29H31FN6O5S
Molecular Weight594.67 g/mol
Exact Mass594.21
IUPAC NameN-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]triazole-4-carboxamide
SMILESCOc1c(NC(=O)c2ccc(F)c(-n3cc(C(=O)NCc4ccccc4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C29H31FN6O5S/c1-29(2,3)20-14-22(26(41-4)23(15-20)34-42(5,39)40)32-27(37)19-11-12-21(30)25(13-19)36-17-24(33-35-36)28(38)31-16-18-9-7-6-8-10-18/h6-15,17,34H,16H2,1-5H3,(H,31,38)(H,32,37)
InChIKeyJJDIIKNVGLYKMW-UHFFFAOYSA-N
XLogP4.27
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]triazole-4-carboxamide (CID 10326155) is N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]triazole-4-carboxamide is COc1c(NC(=O)c2ccc(F)c(-n3cc(C(=O)NCc4ccccc4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]triazole-4-carboxamide?
The InChIKey is JJDIIKNVGLYKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O5S/c1-29(2,3)20-14-22(26(41-4)23(15-20)34-42(5,39)40)32-27(37)19-11-12-21(30)25(13-19)36-17-24(33-35-36)28(38)31-16-18-9-7-6-8-10-18/h6-15,17,34H,16H2,1-5H3,(H,31,38)(H,32,37).
What are the key properties of N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]triazole-4-carboxamide?
N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]triazole-4-carboxamide has a molecular weight of 594.67 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]triazole-4-carboxamide is sourced from PubChem (CID 10326155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).