3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid

C16H14N2O6S — CID 123109622

IUPAC3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESO=C(CS(=O)Cc1cccc(C(=O)O)c1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O6S/c19-15(17-13-4-6-14(7-5-13)18(22)23)10-25(24)9-11-2-1-3-12(8-11)16(20)21/h1-8H,9-10H2,(H,17,19)(H,20,21)
InChIKeyRRYRFENWERETNC-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.18
Rot. Bonds7

About 3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid

3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid (PubChem CID 123109622) has the molecular formula C16H14N2O6S and a molecular weight of 362.36 g/mol. Its IUPAC name is 3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
PubChem CID123109622
Molecular FormulaC16H14N2O6S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Name3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESO=C(CS(=O)Cc1cccc(C(=O)O)c1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O6S/c19-15(17-13-4-6-14(7-5-13)18(22)23)10-25(24)9-11-2-1-3-12(8-11)16(20)21/h1-8H,9-10H2,(H,17,19)(H,20,21)
InChIKeyRRYRFENWERETNC-UHFFFAOYSA-N
XLogP2.18
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.18
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-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123098878
4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid
CID 123109907
3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109841
3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109615
2-[(R)-benzylsulfinyl]-N-(4-methylphenyl)acetamide
CID 95169335
3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109700
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid
CID 23904598
2-(benzylamino)-N-(4-nitrophenyl)acetamide
CID 2985655
3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid
CID 60894072
3-[(2-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893708
3-[2-(3-nitroanilino)ethyl]benzoic acid
CID 63794948

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The IUPAC name of 3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid (CID 123109622) is 3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid is O=C(CS(=O)Cc1cccc(C(=O)O)c1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The InChIKey is RRYRFENWERETNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6S/c19-15(17-13-4-6-14(7-5-13)18(22)23)10-25(24)9-11-2-1-3-12(8-11)16(20)21/h1-8H,9-10H2,(H,17,19)(H,20,21).
What are the key properties of 3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid has a molecular weight of 362.36 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123109622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).