3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid

C14H11ClN2O6S — CID 108783656

IUPAC3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H11ClN2O6S/c15-12-5-4-11(7-13(12)17(20)21)24(22,23)16-8-9-2-1-3-10(6-9)14(18)19/h1-7,16H,8H2,(H,18,19)
InChIKeyUNVRYKXMULMPIP-UHFFFAOYSA-N
MW370.77 g/mol
LogP2.42
Rot. Bonds6

About 3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid

3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid (PubChem CID 108783656) has the molecular formula C14H11ClN2O6S and a molecular weight of 370.77 g/mol. Its IUPAC name is 3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid
PubChem CID108783656
Molecular FormulaC14H11ClN2O6S
Molecular Weight370.77 g/mol
Exact Mass370.00
IUPAC Name3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H11ClN2O6S/c15-12-5-4-11(7-13(12)17(20)21)24(22,23)16-8-9-2-1-3-10(6-9)14(18)19/h1-7,16H,8H2,(H,18,19)
InChIKeyUNVRYKXMULMPIP-UHFFFAOYSA-N
XLogP2.42
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.77
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid
CID 108745366
4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide
CID 108783391
3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid
CID 108778300
4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 55906632
4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 61004535
4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 108783441
4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 106390737
3-[(3-bromophenyl)methylsulfamoyl]benzoic acid
CID 61401315
3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 7062896
N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 8777725
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 56726550
3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 39984889

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid (CID 108783656) is 3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid is O=C(O)c1cccc(CNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid?
The InChIKey is UNVRYKXMULMPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O6S/c15-12-5-4-11(7-13(12)17(20)21)24(22,23)16-8-9-2-1-3-10(6-9)14(18)19/h1-7,16H,8H2,(H,18,19).
What are the key properties of 3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid?
3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid has a molecular weight of 370.77 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 108783656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).