N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide

C28H34N6O4S — CID 91070095

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(N3CC(c4cccnc4C)N=N3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C28H34N6O4S/c1-17-10-11-19(13-25(17)34-16-24(31-33-34)21-9-8-12-29-18(21)2)27(35)30-22-14-20(28(3,4)5)15-23(26(22)38-6)32-39(7,36)37/h8-15,24,32H,16H2,1-7H3,(H,30,35)
InChIKeyFFFNLNNLLFDZQA-UHFFFAOYSA-N
MW550.69 g/mol
LogP5.56
Rot. Bonds7

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide (PubChem CID 91070095) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide
PubChem CID91070095
Molecular FormulaC28H34N6O4S
Molecular Weight550.69 g/mol
Exact Mass550.24
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(N3CC(c4cccnc4C)N=N3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C28H34N6O4S/c1-17-10-11-19(13-25(17)34-16-24(31-33-34)21-9-8-12-29-18(21)2)27(35)30-22-14-20(28(3,4)5)15-23(26(22)38-6)32-39(7,36)37/h8-15,24,32H,16H2,1-7H3,(H,30,35)
InChIKeyFFFNLNNLLFDZQA-UHFFFAOYSA-N
XLogP5.56
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.69
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(6-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide
CID 90704219
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide
CID 91312095
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide
CID 90924404
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
N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide
CID 91234754
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide
CID 10099947
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-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide
CID 71195039
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-(2-tert-butyl-3-methylimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
CID 58861312
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

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide (CID 91070095) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide is COc1c(NC(=O)c2ccc(C)c(N3CC(c4cccnc4C)N=N3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide?
The InChIKey is FFFNLNNLLFDZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-17-10-11-19(13-25(17)34-16-24(31-33-34)21-9-8-12-29-18(21)2)27(35)30-22-14-20(28(3,4)5)15-23(26(22)38-6)32-39(7,36)37/h8-15,24,32H,16H2,1-7H3,(H,30,35).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide has a molecular weight of 550.69 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide is sourced from PubChem (CID 91070095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).