methyl 3-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4-methylbenzoate

C30H28N2O6S — CID 43880657

IUPACmethyl 3-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C30H28N2O6S/c1-21-13-14-23(30(34)38-3)19-27(21)31-29(33)26-11-7-8-12-28(26)32(20-22-9-5-4-6-10-22)39(35,36)25-17-15-24(37-2)16-18-25/h4-19H,20H2,1-3H3,(H,31,33)
InChIKeyLYLPITRVSBHBJQ-UHFFFAOYSA-N
MW544.63 g/mol
LogP5.44
Rot. Bonds9

About methyl 3-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4-methylbenzoate

methyl 3-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4-methylbenzoate (PubChem CID 43880657) has the molecular formula C30H28N2O6S and a molecular weight of 544.63 g/mol. Its IUPAC name is methyl 3-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4-methylbenzoate
PubChem CID43880657
Molecular FormulaC30H28N2O6S
Molecular Weight544.63 g/mol
Exact Mass544.17
IUPAC Namemethyl 3-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C30H28N2O6S/c1-21-13-14-23(30(34)38-3)19-27(21)31-29(33)26-11-7-8-12-28(26)32(20-22-9-5-4-6-10-22)39(35,36)25-17-15-24(37-2)16-18-25/h4-19H,20H2,1-3H3,(H,31,33)
InChIKeyLYLPITRVSBHBJQ-UHFFFAOYSA-N
XLogP5.44
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2,5-dimethoxyphenyl)benzamide
CID 17312901
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(3-methylphenyl)benzamide
CID 2262005
2-[benzenesulfonyl(benzyl)amino]-N-(2-methylphenyl)benzamide
CID 1097903
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-propylbenzamide
CID 2194165
methyl 2-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126125049
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 21372381
2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate
CID 6968685
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 1284888
ethyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]benzoate
CID 1365080
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 99644735
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 46764222
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-1-(4-chlorophenyl)ethylideneamino]benzamide
CID 43879006

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4-methylbenzoate (CID 43880657) is methyl 3-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c1.
What is the InChIKey of methyl 3-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4-methylbenzoate?
The InChIKey is LYLPITRVSBHBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6S/c1-21-13-14-23(30(34)38-3)19-27(21)31-29(33)26-11-7-8-12-28(26)32(20-22-9-5-4-6-10-22)39(35,36)25-17-15-24(37-2)16-18-25/h4-19H,20H2,1-3H3,(H,31,33).
What are the key properties of methyl 3-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4-methylbenzoate?
methyl 3-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4-methylbenzoate has a molecular weight of 544.63 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4-methylbenzoate is sourced from PubChem (CID 43880657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).