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

C28H30N6O5S — CID 21097097

IUPACN-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C5(C)CC5)cc(NS(C)(=O)=O)c4OC)ccc3C)nn2)c1
InChIInChI=1S/C28H30N6O5S/c1-17-6-7-18(11-25(17)34-16-24(31-33-34)19-10-21(38-3)15-29-14-19)27(35)30-22-12-20(28(2)8-9-28)13-23(26(22)39-4)32-40(5,36)37/h6-7,10-16,32H,8-9H2,1-5H3,(H,30,35)
InChIKeyJDGVHIDPIAARLQ-UHFFFAOYSA-N
MW562.65 g/mol
LogP4.33
Rot. Bonds9

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

N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide (PubChem CID 21097097) has the molecular formula C28H30N6O5S and a molecular weight of 562.65 g/mol. Its IUPAC name is N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
PubChem CID21097097
Molecular FormulaC28H30N6O5S
Molecular Weight562.65 g/mol
Exact Mass562.20
IUPAC NameN-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C5(C)CC5)cc(NS(C)(=O)=O)c4OC)ccc3C)nn2)c1
InChIInChI=1S/C28H30N6O5S/c1-17-6-7-18(11-25(17)34-16-24(31-33-34)19-10-21(38-3)15-29-14-19)27(35)30-22-12-20(28(2)8-9-28)13-23(26(22)39-4)32-40(5,36)37/h6-7,10-16,32H,8-9H2,1-5H3,(H,30,35)
InChIKeyJDGVHIDPIAARLQ-UHFFFAOYSA-N
XLogP4.33
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[4-(2-cyclopropyl-1-methylimidazol-4-yl)triazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide
CID 24759159
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]-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-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide
CID 21097093
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-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
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
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
N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 58366573
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide
CID 10326232

Frequently Asked Questions

What is the IUPAC name of N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide (CID 21097097) is N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide is COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C5(C)CC5)cc(NS(C)(=O)=O)c4OC)ccc3C)nn2)c1.
What is the InChIKey of N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is JDGVHIDPIAARLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5S/c1-17-6-7-18(11-25(17)34-16-24(31-33-34)19-10-21(38-3)15-29-14-19)27(35)30-22-12-20(28(2)8-9-28)13-23(26(22)39-4)32-40(5,36)37/h6-7,10-16,32H,8-9H2,1-5H3,(H,30,35).
What are the key properties of N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 562.65 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 21097097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).