methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate

C23H26ClN5O6S — CID 10075841

IUPACmethyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2cc(C(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)ccc2Cl)nn1
InChIInChI=1S/C23H26ClN5O6S/c1-23(2,3)14-10-16(20(34-4)17(11-14)27-36(6,32)33)25-21(30)13-7-8-15(24)19(9-13)29-12-18(26-28-29)22(31)35-5/h7-12,27H,1-6H3,(H,25,30)
InChIKeyKSRCYOQOGDWUNY-UHFFFAOYSA-N
MW536.01 g/mol
LogP3.64
Rot. Bonds7

About methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate

methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate (PubChem CID 10075841) has the molecular formula C23H26ClN5O6S and a molecular weight of 536.01 g/mol. Its IUPAC name is methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate
PubChem CID10075841
Molecular FormulaC23H26ClN5O6S
Molecular Weight536.01 g/mol
Exact Mass535.13
IUPAC Namemethyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2cc(C(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)ccc2Cl)nn1
InChIInChI=1S/C23H26ClN5O6S/c1-23(2,3)14-10-16(20(34-4)17(11-14)27-36(6,32)33)25-21(30)13-7-8-15(24)19(9-13)29-12-18(26-28-29)22(31)35-5/h7-12,27H,1-6H3,(H,25,30)
InChIKeyKSRCYOQOGDWUNY-UHFFFAOYSA-N
XLogP3.64
TPSA141.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.01
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide
CID 10099947
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide
CID 10326232
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
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-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide
CID 21097131
methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chloroanilino]prop-2-enoate
CID 142903981
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
1-[5-[(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid
CID 69056775
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
CID 45255705
[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-2-yl] methyl carbonate
CID 67217467
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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate (CID 10075841) is methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate is COC(=O)c1cn(-c2cc(C(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)ccc2Cl)nn1.
What is the InChIKey of methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate?
The InChIKey is KSRCYOQOGDWUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O6S/c1-23(2,3)14-10-16(20(34-4)17(11-14)27-36(6,32)33)25-21(30)13-7-8-15(24)19(9-13)29-12-18(26-28-29)22(31)35-5/h7-12,27H,1-6H3,(H,25,30).
What are the key properties of methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate?
methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate has a molecular weight of 536.01 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate is sourced from PubChem (CID 10075841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).