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

C30H34N6O5S — CID 10257839

IUPACN-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)NCc4ccccc4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C30H34N6O5S/c1-19-12-13-21(14-26(19)36-18-25(33-35-36)29(38)31-17-20-10-8-7-9-11-20)28(37)32-23-15-22(30(2,3)4)16-24(27(23)41-5)34-42(6,39)40/h7-16,18,34H,17H2,1-6H3,(H,31,38)(H,32,37)
InChIKeyYVIHJEHDPKKGMU-UHFFFAOYSA-N
MW590.71 g/mol
LogP4.44
Rot. Bonds9

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

N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxamide (PubChem CID 10257839) has the molecular formula C30H34N6O5S and a molecular weight of 590.71 g/mol. Its IUPAC name is N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxamide
PubChem CID10257839
Molecular FormulaC30H34N6O5S
Molecular Weight590.71 g/mol
Exact Mass590.23
IUPAC NameN-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)NCc4ccccc4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C30H34N6O5S/c1-19-12-13-21(14-26(19)36-18-25(33-35-36)29(38)31-17-20-10-8-7-9-11-20)28(37)32-23-15-22(30(2,3)4)16-24(27(23)41-5)34-42(6,39)40/h7-16,18,34H,17H2,1-6H3,(H,31,38)(H,32,37)
InChIKeyYVIHJEHDPKKGMU-UHFFFAOYSA-N
XLogP4.44
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.71
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(pyridin-4-ylmethyl)-1,2-dihydrotriazole-5-carboxamide
CID 44449115
3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(pyridin-3-ylmethyl)-1,2-dihydrotriazole-5-carboxamide
CID 44449144
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-(pyridine-3-carbonylamino)indole-2-carboxamide
CID 10392776
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
CID 10099619
N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]triazole-4-carboxamide
CID 10326155
1-[5-(3-methanesulfonylamino-2-methoxy-5-trifluoromethyl-phenylcarbamoyl)-2-methyl-phenyl]-1H-1,2,3-triazole-4-carboxylic Acid Methyl Ester
CID 10436924
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
CID 10461018
1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(1-phenylethyl)triazole-4-carboxamide
CID 10462369
1-[5-[[5-tert-butyl-2-methoxy-3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
CID 11273485
N-(2,2-dimethylpropyl)-1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxamide
CID 11657142
Ethyl 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate
CID 11758617
[1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenyl]triazol-4-yl] N-(2,2-dimethylpropyl)carbamate
CID 17973086

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxamide (CID 10257839) is N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxamide is COc1c(NC(=O)c2ccc(C)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-methylphenyl]triazole-4-carboxamide?
The InChIKey is YVIHJEHDPKKGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O5S/c1-19-12-13-21(14-26(19)36-18-25(33-35-36)29(38)31-17-20-10-8-7-9-11-20)28(37)32-23-15-22(30(2,3)4)16-24(27(23)41-5)34-42(6,39)40/h7-16,18,34H,17H2,1-6H3,(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-methylphenyl]triazole-4-carboxamide?
N-benzyl-1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxamide has a molecular weight of 590.71 g/mol, XLogP of 4.44, 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-methylphenyl]triazole-4-carboxamide is sourced from PubChem (CID 10257839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).