2-[7-[(2-cyano-4-nitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid

C19H13N3O8S — CID 86668469

IUPAC2-[7-[(2-cyano-4-nitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3C#N)ccc12
InChIInChI=1S/C19H13N3O8S/c1-10-14-4-2-12(7-16(14)30-19(25)15(10)8-18(23)24)21-31(28,29)17-5-3-13(22(26)27)6-11(17)9-20/h2-7,21H,8H2,1H3,(H,23,24)
InChIKeyUCVPJFFKCAZPSE-UHFFFAOYSA-N
MW443.39 g/mol
LogP2.31
Rot. Bonds6

About 2-[7-[(2-cyano-4-nitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid

2-[7-[(2-cyano-4-nitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid (PubChem CID 86668469) has the molecular formula C19H13N3O8S and a molecular weight of 443.39 g/mol. Its IUPAC name is 2-[7-[(2-cyano-4-nitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(2-cyano-4-nitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid
PubChem CID86668469
Molecular FormulaC19H13N3O8S
Molecular Weight443.39 g/mol
Exact Mass443.04
IUPAC Name2-[7-[(2-cyano-4-nitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3C#N)ccc12
InChIInChI=1S/C19H13N3O8S/c1-10-14-4-2-12(7-16(14)30-19(25)15(10)8-18(23)24)21-31(28,29)17-5-3-13(22(26)27)6-11(17)9-20/h2-7,21H,8H2,1H3,(H,23,24)
InChIKeyUCVPJFFKCAZPSE-UHFFFAOYSA-N
XLogP2.31
TPSA180.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-methyl-7-[(5-nitro-2-pyridinyl)sulfonylamino]-2-oxochromen-3-yl]acetate
CID 86668471
2-(3-ethyl-4-methyl-2-oxochromen-7-yl)oxy-N-(4-nitrophenyl)acetamide
CID 2924556
2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide
CID 55865536
N-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-nitrobenzenesulfonamide
CID 59139249
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
2-[4-methyl-7-(2-naphthalen-1-yloxyhexanoylamino)-2-oxochromen-3-yl]acetic acid
CID 11641403
ethyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 4089737
methyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 7113484
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid
CID 886334
4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-4-oxo-3-(4-phenyltriazol-1-yl)butanoic acid
CID 58443468
2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate
CID 54725190

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2-cyano-4-nitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid?
The IUPAC name of 2-[7-[(2-cyano-4-nitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid (CID 86668469) is 2-[7-[(2-cyano-4-nitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[(2-cyano-4-nitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid?
The canonical SMILES for 2-[7-[(2-cyano-4-nitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid is Cc1c(CC(=O)O)c(=O)oc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3C#N)ccc12.
What is the InChIKey of 2-[7-[(2-cyano-4-nitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid?
The InChIKey is UCVPJFFKCAZPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O8S/c1-10-14-4-2-12(7-16(14)30-19(25)15(10)8-18(23)24)21-31(28,29)17-5-3-13(22(26)27)6-11(17)9-20/h2-7,21H,8H2,1H3,(H,23,24).
What are the key properties of 2-[7-[(2-cyano-4-nitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid?
2-[7-[(2-cyano-4-nitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid has a molecular weight of 443.39 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2-cyano-4-nitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid is sourced from PubChem (CID 86668469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).