2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid

C14H10N2O5S — CID 5239281

IUPAC2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid
SMILESNC(=O)c1ccc(Sc2ccccc2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O5S/c15-13(17)8-5-6-12(10(7-8)16(20)21)22-11-4-2-1-3-9(11)14(18)19/h1-7H,(H2,15,17)(H,18,19)
InChIKeyITDXLHBAUHFJOL-UHFFFAOYSA-N
MW318.31 g/mol
LogP2.54
Rot. Bonds5

About 2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid

2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid (PubChem CID 5239281) has the molecular formula C14H10N2O5S and a molecular weight of 318.31 g/mol. Its IUPAC name is 2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid
PubChem CID5239281
Molecular FormulaC14H10N2O5S
Molecular Weight318.31 g/mol
Exact Mass318.03
IUPAC Name2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid
SMILESNC(=O)c1ccc(Sc2ccccc2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O5S/c15-13(17)8-5-6-12(10(7-8)16(20)21)22-11-4-2-1-3-9(11)14(18)19/h1-7H,(H2,15,17)(H,18,19)
InChIKeyITDXLHBAUHFJOL-UHFFFAOYSA-N
XLogP2.54
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.54
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

4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide
CID 62026502
2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
CID 45318774
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086
4-(4-bromophenyl)sulfanyl-3-nitrobenzamide
CID 9283449
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598
3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 63089661
4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
CID 63083195
2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid
CID 115555496
4-(2,4-dinitrophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxamide
CID 15365079
N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide
CID 76935026
3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
CID 114289002

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid?
The IUPAC name of 2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid (CID 5239281) is 2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid is NC(=O)c1ccc(Sc2ccccc2C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid?
The InChIKey is ITDXLHBAUHFJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5S/c15-13(17)8-5-6-12(10(7-8)16(20)21)22-11-4-2-1-3-9(11)14(18)19/h1-7H,(H2,15,17)(H,18,19).
What are the key properties of 2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid?
2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid has a molecular weight of 318.31 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 5239281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).