[4-(thiophene-2-carbonylamino)phenyl] 5-acetamido-2-(methanesulfonamido)benzoate

C21H19N3O6S2 — CID 56514934

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 5-acetamido-2-(methanesulfonamido)benzoate
SMILESCC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)c1
InChIInChI=1S/C21H19N3O6S2/c1-13(25)22-15-7-10-18(24-32(2,28)29)17(12-15)21(27)30-16-8-5-14(6-9-16)23-20(26)19-4-3-11-31-19/h3-12,24H,1-2H3,(H,22,25)(H,23,26)
InChIKeyCWJWQULWXFVOBP-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.55
Rot. Bonds7

About [4-(thiophene-2-carbonylamino)phenyl] 5-acetamido-2-(methanesulfonamido)benzoate

[4-(thiophene-2-carbonylamino)phenyl] 5-acetamido-2-(methanesulfonamido)benzoate (PubChem CID 56514934) has the molecular formula C21H19N3O6S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 5-acetamido-2-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 5-acetamido-2-(methanesulfonamido)benzoate
PubChem CID56514934
Molecular FormulaC21H19N3O6S2
Molecular Weight473.53 g/mol
Exact Mass473.07
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 5-acetamido-2-(methanesulfonamido)benzoate
SMILESCC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)c1
InChIInChI=1S/C21H19N3O6S2/c1-13(25)22-15-7-10-18(24-32(2,28)29)17(12-15)21(27)30-16-8-5-14(6-9-16)23-20(26)19-4-3-11-31-19/h3-12,24H,1-2H3,(H,22,25)(H,23,26)
InChIKeyCWJWQULWXFVOBP-UHFFFAOYSA-N
XLogP3.55
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(thiophene-2-carbonylamino)phenyl] 5-acetamido-2-(methanesulfonamido)benzoate with MolForge

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Related Compounds

5-acetamido-2-(methanesulfonamido)-N-(4-phenoxyphenyl)benzamide
CID 56516046
dibenzofuran-2-yl 5-acetamido-2-(methanesulfonamido)benzoate
CID 56579787
[4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate
CID 86914619
[4-(thiophene-2-carbonylamino)phenyl] pyridine-4-carboxylate
CID 34734309
[4-(thiophene-2-carbonylamino)phenyl] 3-(thiophen-2-ylsulfonylamino)benzoate
CID 55913986
dimethyl 5-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]benzene-1,3-dicarboxylate
CID 56515538
[4-(thiophene-2-carbonylamino)phenyl] 4-ethoxybenzoate
CID 34736693
[4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate
CID 31312553
[4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate
CID 35607726
[4-(thiophene-2-carbonylamino)phenyl] 2-(dimethylamino)-5-nitrobenzoate
CID 36672187
N-[4-methyl-3-(thiophene-2-carbonylamino)phenyl]thiophene-2-carboxamide
CID 838783
5-acetamido-N-[3-(cyclopropanecarbonylamino)phenyl]-2-(methanesulfonamido)benzamide
CID 56515740

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 5-acetamido-2-(methanesulfonamido)benzoate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 5-acetamido-2-(methanesulfonamido)benzoate (CID 56514934) is [4-(thiophene-2-carbonylamino)phenyl] 5-acetamido-2-(methanesulfonamido)benzoate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 5-acetamido-2-(methanesulfonamido)benzoate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 5-acetamido-2-(methanesulfonamido)benzoate is CC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)c1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 5-acetamido-2-(methanesulfonamido)benzoate?
The InChIKey is CWJWQULWXFVOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S2/c1-13(25)22-15-7-10-18(24-32(2,28)29)17(12-15)21(27)30-16-8-5-14(6-9-16)23-20(26)19-4-3-11-31-19/h3-12,24H,1-2H3,(H,22,25)(H,23,26).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 5-acetamido-2-(methanesulfonamido)benzoate?
[4-(thiophene-2-carbonylamino)phenyl] 5-acetamido-2-(methanesulfonamido)benzoate has a molecular weight of 473.53 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] 5-acetamido-2-(methanesulfonamido)benzoate is sourced from PubChem (CID 56514934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).