3-[4-(2-cyclopropyl-1-methylimidazol-4-yl)triazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide

C29H33N7O4S — CID 24759159

IUPAC3-[4-(2-cyclopropyl-1-methylimidazol-4-yl)triazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cn(C)c(C5CC5)n4)nn3)c2)cc(C2(C)CC2)cc1NS(C)(=O)=O
InChIInChI=1S/C29H33N7O4S/c1-17-6-7-19(12-25(17)36-16-24(32-34-36)23-15-35(3)27(30-23)18-8-9-18)28(37)31-21-13-20(29(2)10-11-29)14-22(26(21)40-4)33-41(5,38)39/h6-7,12-16,18,33H,8-11H2,1-5H3,(H,31,37)
InChIKeyJJXHNRKSIOINBU-UHFFFAOYSA-N
MW575.70 g/mol
LogP4.54
Rot. Bonds9

About 3-[4-(2-cyclopropyl-1-methylimidazol-4-yl)triazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide

3-[4-(2-cyclopropyl-1-methylimidazol-4-yl)triazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide (PubChem CID 24759159) has the molecular formula C29H33N7O4S and a molecular weight of 575.70 g/mol. Its IUPAC name is 3-[4-(2-cyclopropyl-1-methylimidazol-4-yl)triazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(2-cyclopropyl-1-methylimidazol-4-yl)triazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide
PubChem CID24759159
Molecular FormulaC29H33N7O4S
Molecular Weight575.70 g/mol
Exact Mass575.23
IUPAC Name3-[4-(2-cyclopropyl-1-methylimidazol-4-yl)triazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cn(C)c(C5CC5)n4)nn3)c2)cc(C2(C)CC2)cc1NS(C)(=O)=O
InChIInChI=1S/C29H33N7O4S/c1-17-6-7-19(12-25(17)36-16-24(32-34-36)23-15-35(3)27(30-23)18-8-9-18)28(37)31-21-13-20(29(2)10-11-29)14-22(26(21)40-4)33-41(5,38)39/h6-7,12-16,18,33H,8-11H2,1-5H3,(H,31,37)
InChIKeyJJXHNRKSIOINBU-UHFFFAOYSA-N
XLogP4.54
TPSA133.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.70
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 21097097
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-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide
CID 71195039
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
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
3-[4-(3-ethyl-2-phenyl-2H-imidazol-3-ium-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide
CID 76571112
3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide
CID 21097093
3-[5-(1-cyclopropyl-5-ethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide
CID 58861316
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide
CID 10099947
1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid
CID 69056210
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide
CID 10326232
3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 90702619

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclopropyl-1-methylimidazol-4-yl)triazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(2-cyclopropyl-1-methylimidazol-4-yl)triazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide (CID 24759159) is 3-[4-(2-cyclopropyl-1-methylimidazol-4-yl)triazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(2-cyclopropyl-1-methylimidazol-4-yl)triazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(2-cyclopropyl-1-methylimidazol-4-yl)triazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide is COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cn(C)c(C5CC5)n4)nn3)c2)cc(C2(C)CC2)cc1NS(C)(=O)=O.
What is the InChIKey of 3-[4-(2-cyclopropyl-1-methylimidazol-4-yl)triazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide?
The InChIKey is JJXHNRKSIOINBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4S/c1-17-6-7-19(12-25(17)36-16-24(32-34-36)23-15-35(3)27(30-23)18-8-9-18)28(37)31-21-13-20(29(2)10-11-29)14-22(26(21)40-4)33-41(5,38)39/h6-7,12-16,18,33H,8-11H2,1-5H3,(H,31,37).
What are the key properties of 3-[4-(2-cyclopropyl-1-methylimidazol-4-yl)triazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide?
3-[4-(2-cyclopropyl-1-methylimidazol-4-yl)triazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide has a molecular weight of 575.70 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclopropyl-1-methylimidazol-4-yl)triazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 24759159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).