benzyl 2-[(3-aminophenyl)sulfonylamino]benzoate

C20H18N2O4S — CID 4784542

IUPACbenzyl 2-[(3-aminophenyl)sulfonylamino]benzoate
SMILESNc1cccc(S(=O)(=O)Nc2ccccc2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H18N2O4S/c21-16-9-6-10-17(13-16)27(24,25)22-19-12-5-4-11-18(19)20(23)26-14-15-7-2-1-3-8-15/h1-13,22H,14,21H2
InChIKeyKEMFICPJXKLOTC-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.43
Rot. Bonds6

About benzyl 2-[(3-aminophenyl)sulfonylamino]benzoate

benzyl 2-[(3-aminophenyl)sulfonylamino]benzoate (PubChem CID 4784542) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is benzyl 2-[(3-aminophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namebenzyl 2-[(3-aminophenyl)sulfonylamino]benzoate
PubChem CID4784542
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Namebenzyl 2-[(3-aminophenyl)sulfonylamino]benzoate
SMILESNc1cccc(S(=O)(=O)Nc2ccccc2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H18N2O4S/c21-16-9-6-10-17(13-16)27(24,25)22-19-12-5-4-11-18(19)20(23)26-14-15-7-2-1-3-8-15/h1-13,22H,14,21H2
InChIKeyKEMFICPJXKLOTC-UHFFFAOYSA-N
XLogP3.43
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 16595511
(3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 35516996
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 55443815
3-amino-N-(2-iodophenyl)benzenesulfonamide
CID 43124659
methyl 3-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]oxymethyl]benzoate
CID 30768646
benzyl 2-[(2-amino-2-oxoethyl)amino]benzoate
CID 19104093
(4-methoxycarbonylphenyl)methyl 2-(methanesulfonamido)benzoate
CID 27910928
3-[(2-fluorophenyl)sulfamoyl]-N-phenylmethoxybenzamide
CID 55408815
ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate
CID 2696978
benzyl 3-aminobenzoate;methanol
CID 142867139
2-(benzenesulfonamido)-N-benzylbenzamide
CID 1320833
(4-carbamoylphenyl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 43039121

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3-aminophenyl)sulfonylamino]benzoate?
The IUPAC name of benzyl 2-[(3-aminophenyl)sulfonylamino]benzoate (CID 4784542) is benzyl 2-[(3-aminophenyl)sulfonylamino]benzoate.
What is the SMILES notation for benzyl 2-[(3-aminophenyl)sulfonylamino]benzoate?
The canonical SMILES for benzyl 2-[(3-aminophenyl)sulfonylamino]benzoate is Nc1cccc(S(=O)(=O)Nc2ccccc2C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-[(3-aminophenyl)sulfonylamino]benzoate?
The InChIKey is KEMFICPJXKLOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c21-16-9-6-10-17(13-16)27(24,25)22-19-12-5-4-11-18(19)20(23)26-14-15-7-2-1-3-8-15/h1-13,22H,14,21H2.
What are the key properties of benzyl 2-[(3-aminophenyl)sulfonylamino]benzoate?
benzyl 2-[(3-aminophenyl)sulfonylamino]benzoate has a molecular weight of 382.44 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3-aminophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 4784542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).