dimethyl 5-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]benzene-1,3-dicarboxylate

C20H21N3O8S — CID 56515538

IUPACdimethyl 5-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(C)=O)ccc2NS(C)(=O)=O)cc(C(=O)OC)c1
InChIInChI=1S/C20H21N3O8S/c1-11(24)21-14-5-6-17(23-32(4,28)29)16(10-14)18(25)22-15-8-12(19(26)30-2)7-13(9-15)20(27)31-3/h5-10,23H,1-4H3,(H,21,24)(H,22,25)
InChIKeyFVYYBTNDMKNIFW-UHFFFAOYSA-N
MW463.47 g/mol
LogP1.84
Rot. Bonds7

About dimethyl 5-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 56515538) has the molecular formula C20H21N3O8S and a molecular weight of 463.47 g/mol. Its IUPAC name is dimethyl 5-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]benzene-1,3-dicarboxylate
PubChem CID56515538
Molecular FormulaC20H21N3O8S
Molecular Weight463.47 g/mol
Exact Mass463.10
IUPAC Namedimethyl 5-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(C)=O)ccc2NS(C)(=O)=O)cc(C(=O)OC)c1
InChIInChI=1S/C20H21N3O8S/c1-11(24)21-14-5-6-17(23-32(4,28)29)16(10-14)18(25)22-15-8-12(19(26)30-2)7-13(9-15)20(27)31-3/h5-10,23H,1-4H3,(H,21,24)(H,22,25)
InChIKeyFVYYBTNDMKNIFW-UHFFFAOYSA-N
XLogP1.84
TPSA156.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-acetamido-N-[4-(tert-butylcarbamoyl)phenyl]-2-(methanesulfonamido)benzamide
CID 56516493
5-acetamido-2-(methanesulfonamido)-N-(4-phenoxyphenyl)benzamide
CID 56516046
5-acetamido-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methanesulfonamido)benzamide
CID 56516233
5-acetamido-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(methanesulfonamido)benzamide
CID 56579538
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]-4-(methanesulfonamido)phenyl]acetamide
CID 56516304
5-acetamido-N-[3-(cyclopropanecarbonylamino)phenyl]-2-(methanesulfonamido)benzamide
CID 56515740
methyl 5-[[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 56579697
5-acetamido-N-(4-bromo-2-fluorophenyl)-2-(methanesulfonamido)benzamide
CID 56579817
5-acetamido-N-[3-[ethyl(methyl)amino]phenyl]-2-(methanesulfonamido)benzamide
CID 56579091
5-acetamido-2-(methanesulfonamido)-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 56579334
5-acetamido-2-(methanesulfonamido)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
CID 56579205

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]benzene-1,3-dicarboxylate (CID 56515538) is dimethyl 5-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2cc(NC(C)=O)ccc2NS(C)(=O)=O)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is FVYYBTNDMKNIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O8S/c1-11(24)21-14-5-6-17(23-32(4,28)29)16(10-14)18(25)22-15-8-12(19(26)30-2)7-13(9-15)20(27)31-3/h5-10,23H,1-4H3,(H,21,24)(H,22,25).
What are the key properties of dimethyl 5-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 463.47 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 56515538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).