2-[3-(4-chloro-3-nitrophenyl)sulfonyl-2-oxobenzimidazol-1-yl]acetic acid

C15H10ClN3O7S — CID 5224382

IUPAC2-[3-(4-chloro-3-nitrophenyl)sulfonyl-2-oxobenzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)n(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C15H10ClN3O7S/c16-10-6-5-9(7-13(10)19(23)24)27(25,26)18-12-4-2-1-3-11(12)17(15(18)22)8-14(20)21/h1-7H,8H2,(H,20,21)
InChIKeyBJIIONRYYPRRPA-UHFFFAOYSA-N
MW411.78 g/mol
LogP1.69
Rot. Bonds5

About 2-[3-(4-chloro-3-nitrophenyl)sulfonyl-2-oxobenzimidazol-1-yl]acetic acid

2-[3-(4-chloro-3-nitrophenyl)sulfonyl-2-oxobenzimidazol-1-yl]acetic acid (PubChem CID 5224382) has the molecular formula C15H10ClN3O7S and a molecular weight of 411.78 g/mol. Its IUPAC name is 2-[3-(4-chloro-3-nitrophenyl)sulfonyl-2-oxobenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chloro-3-nitrophenyl)sulfonyl-2-oxobenzimidazol-1-yl]acetic acid
PubChem CID5224382
Molecular FormulaC15H10ClN3O7S
Molecular Weight411.78 g/mol
Exact Mass410.99
IUPAC Name2-[3-(4-chloro-3-nitrophenyl)sulfonyl-2-oxobenzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)n(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C15H10ClN3O7S/c16-10-6-5-9(7-13(10)19(23)24)27(25,26)18-12-4-2-1-3-11(12)17(15(18)22)8-14(20)21/h1-7H,8H2,(H,20,21)
InChIKeyBJIIONRYYPRRPA-UHFFFAOYSA-N
XLogP1.69
TPSA141.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.78
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
(2R)-1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 10991265
3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 4663322
2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid
CID 50874383
1-(4-chloro-3-nitrophenyl)sulfonylpyrazole
CID 39845417
2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid
CID 10759546
2-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-N-propylacetamide
CID 42792947
(3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid
CID 41259141
1-(4-chloro-3-nitrophenyl)-N-methyl-1-oxo-N-phenylmethanesulfonamide
CID 87183025
sodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite
CID 158164273
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 56726550

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-3-nitrophenyl)sulfonyl-2-oxobenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-chloro-3-nitrophenyl)sulfonyl-2-oxobenzimidazol-1-yl]acetic acid (CID 5224382) is 2-[3-(4-chloro-3-nitrophenyl)sulfonyl-2-oxobenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-chloro-3-nitrophenyl)sulfonyl-2-oxobenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-chloro-3-nitrophenyl)sulfonyl-2-oxobenzimidazol-1-yl]acetic acid is O=C(O)Cn1c(=O)n(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of 2-[3-(4-chloro-3-nitrophenyl)sulfonyl-2-oxobenzimidazol-1-yl]acetic acid?
The InChIKey is BJIIONRYYPRRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O7S/c16-10-6-5-9(7-13(10)19(23)24)27(25,26)18-12-4-2-1-3-11(12)17(15(18)22)8-14(20)21/h1-7H,8H2,(H,20,21).
What are the key properties of 2-[3-(4-chloro-3-nitrophenyl)sulfonyl-2-oxobenzimidazol-1-yl]acetic acid?
2-[3-(4-chloro-3-nitrophenyl)sulfonyl-2-oxobenzimidazol-1-yl]acetic acid has a molecular weight of 411.78 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-3-nitrophenyl)sulfonyl-2-oxobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 5224382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).