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

C30H34N6O5S — CID 10099947

IUPAC1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)Nc4ccccc4C)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C30H34N6O5S/c1-18-10-8-9-11-22(18)31-29(38)25-17-36(35-33-25)26-14-20(13-12-19(26)2)28(37)32-23-15-21(30(3,4)5)16-24(27(23)41-6)34-42(7,39)40/h8-17,34H,1-7H3,(H,31,38)(H,32,37)
InChIKeyDSZMHKFHELNAHN-UHFFFAOYSA-N
MW590.71 g/mol
LogP5.07
Rot. Bonds8

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

1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide (PubChem CID 10099947) has the molecular formula C30H34N6O5S and a molecular weight of 590.71 g/mol. Its IUPAC name is 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide
PubChem CID10099947
Molecular FormulaC30H34N6O5S
Molecular Weight590.71 g/mol
Exact Mass590.23
IUPAC Name1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)Nc4ccccc4C)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C30H34N6O5S/c1-18-10-8-9-11-22(18)31-29(38)25-17-36(35-33-25)26-14-20(13-12-19(26)2)28(37)32-23-15-21(30(3,4)5)16-24(27(23)41-6)34-42(7,39)40/h8-17,34H,1-7H3,(H,31,38)(H,32,37)
InChIKeyDSZMHKFHELNAHN-UHFFFAOYSA-N
XLogP5.07
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.71
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide
CID 10326232
methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate
CID 10075841
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide
CID 71195039
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
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide
CID 21097131
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)triazol-1-yl]-4-methylbenzamide
CID 21097136
1-[5-[(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid
CID 69056775
ethyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylate
CID 11562766
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)triazol-1-yl]benzamide
CID 21097204
1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid
CID 69056210
1-[5-[[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid
CID 69056244
3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide
CID 58784903

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide (CID 10099947) is 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide is COc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)Nc4ccccc4C)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide?
The InChIKey is DSZMHKFHELNAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O5S/c1-18-10-8-9-11-22(18)31-29(38)25-17-36(35-33-25)26-14-20(13-12-19(26)2)28(37)32-23-15-21(30(3,4)5)16-24(27(23)41-6)34-42(7,39)40/h8-17,34H,1-7H3,(H,31,38)(H,32,37).
What are the key properties of 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide?
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide has a molecular weight of 590.71 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 10099947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).