4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid

C16H14N2O8S — CID 10715617

IUPAC4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid
SMILESO=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H14N2O8S/c19-15(20)10-17(9-11-1-5-13(6-2-11)18(23)24)27(25,26)14-7-3-12(4-8-14)16(21)22/h1-8H,9-10H2,(H,19,20)(H,21,22)
InChIKeyKHAMXKWVYUSFHW-UHFFFAOYSA-N
MW394.36 g/mol
LogP1.57
Rot. Bonds8

About 4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid

4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid (PubChem CID 10715617) has the molecular formula C16H14N2O8S and a molecular weight of 394.36 g/mol. Its IUPAC name is 4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid
PubChem CID10715617
Molecular FormulaC16H14N2O8S
Molecular Weight394.36 g/mol
Exact Mass394.05
IUPAC Name4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid
SMILESO=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H14N2O8S/c19-15(20)10-17(9-11-1-5-13(6-2-11)18(23)24)27(25,26)14-7-3-12(4-8-14)16(21)22/h1-8H,9-10H2,(H,19,20)(H,21,22)
InChIKeyKHAMXKWVYUSFHW-UHFFFAOYSA-N
XLogP1.57
TPSA155.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 175653547
2-[cyclopropylmethyl-(4-nitrophenyl)sulfonylamino]acetic acid
CID 43656191
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid
CID 100553237
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 3926551
tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 130408898
cesium;hydride;4-nitrobenzoic acid
CID 174438488
N-methyl-4-[[methyl-(4-nitrophenyl)sulfonylamino]methyl]benzamide
CID 26541991
3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 25102509
2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 118327152
4-nitrobenzoic acid;trimethylsilane
CID 175438853
4-[[bis(carboxymethyl)amino]methyl]benzoic acid
CID 129396565

Frequently Asked Questions

What is the IUPAC name of 4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid (CID 10715617) is 4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid is O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid?
The InChIKey is KHAMXKWVYUSFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O8S/c19-15(20)10-17(9-11-1-5-13(6-2-11)18(23)24)27(25,26)14-7-3-12(4-8-14)16(21)22/h1-8H,9-10H2,(H,19,20)(H,21,22).
What are the key properties of 4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid?
4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid has a molecular weight of 394.36 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 10715617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).