N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(2-tert-butyl-3-methylimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide

C30H41N7O4S — CID 58861312

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(2-tert-butyl-3-methylimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(N3C=C(c4cnc(C(C)(C)C)n4C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C30H41N7O4S/c1-18-11-12-19(13-24(18)37-17-23(33-35-37)25-16-31-28(36(25)8)30(5,6)7)27(38)32-21-14-20(29(2,3)4)15-22(26(21)41-9)34-42(10,39)40/h11-17,33-35H,1-10H3,(H,32,38)
InChIKeyNZSNREXQPCVYCX-UHFFFAOYSA-N
MW595.77 g/mol
LogP4.78
Rot. Bonds7

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(2-tert-butyl-3-methylimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(2-tert-butyl-3-methylimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide (PubChem CID 58861312) has the molecular formula C30H41N7O4S and a molecular weight of 595.77 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(2-tert-butyl-3-methylimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(2-tert-butyl-3-methylimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
PubChem CID58861312
Molecular FormulaC30H41N7O4S
Molecular Weight595.77 g/mol
Exact Mass595.29
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(2-tert-butyl-3-methylimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(N3C=C(c4cnc(C(C)(C)C)n4C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C30H41N7O4S/c1-18-11-12-19(13-24(18)37-17-23(33-35-37)25-16-31-28(36(25)8)30(5,6)7)27(38)32-21-14-20(29(2,3)4)15-22(26(21)41-9)34-42(10,39)40/h11-17,33-35H,1-10H3,(H,32,38)
InChIKeyNZSNREXQPCVYCX-UHFFFAOYSA-N
XLogP4.78
TPSA129.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.77
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[2-[cyclopropyl(hydroxy)methyl]-3-methylimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
CID 58861349
3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide
CID 58784903
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(1-cyclopropyl-5-pyridin-2-ylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
CID 58861388
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-[3-methyl-2-(2-phenylpropan-2-yl)-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]benzamide
CID 71194987
3-[5-[5-(2-aminoethyl)-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[5-[2-(dimethylamino)ethyl]-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
CID 159177756
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-(3-methyl-2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide
CID 58624180
3-[5-[2-(butoxymethyl)-3-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 71194982
3-[5-(2-cyclopropyl-3-methyl-4,5-dihydroimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 71195036
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide
CID 21097131
3-[5-[2-(4-benzylpiperazin-1-yl)-1-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 71022764
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]-3-ethynyl-4-methylbenzamide
CID 59495612

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(2-tert-butyl-3-methylimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(2-tert-butyl-3-methylimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide (CID 58861312) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(2-tert-butyl-3-methylimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(2-tert-butyl-3-methylimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(2-tert-butyl-3-methylimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide is COc1c(NC(=O)c2ccc(C)c(N3C=C(c4cnc(C(C)(C)C)n4C)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-[5-(2-tert-butyl-3-methylimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide?
The InChIKey is NZSNREXQPCVYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O4S/c1-18-11-12-19(13-24(18)37-17-23(33-35-37)25-16-31-28(36(25)8)30(5,6)7)27(38)32-21-14-20(29(2,3)4)15-22(26(21)41-9)34-42(10,39)40/h11-17,33-35H,1-10H3,(H,32,38).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(2-tert-butyl-3-methylimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(2-tert-butyl-3-methylimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide has a molecular weight of 595.77 g/mol, XLogP of 4.78, 7 rotatable bonds, 4 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-[5-(2-tert-butyl-3-methylimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide is sourced from PubChem (CID 58861312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).