methyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate

C14H13N3O7S — CID 108778443

IUPACmethyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c1O
InChIInChI=1S/C14H13N3O7S/c1-24-14(19)9-3-2-4-11(13(9)18)16-10-6-5-8(25(15,22)23)7-12(10)17(20)21/h2-7,16,18H,1H3,(H2,15,22,23)
InChIKeyDVSIXLFSKFTMEY-UHFFFAOYSA-N
MW367.34 g/mol
LogP1.48
Rot. Bonds5

About methyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate

methyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate (PubChem CID 108778443) has the molecular formula C14H13N3O7S and a molecular weight of 367.34 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate
PubChem CID108778443
Molecular FormulaC14H13N3O7S
Molecular Weight367.34 g/mol
Exact Mass367.05
IUPAC Namemethyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c1O
InChIInChI=1S/C14H13N3O7S/c1-24-14(19)9-3-2-4-11(13(9)18)16-10-6-5-8(25(15,22)23)7-12(10)17(20)21/h2-7,16,18H,1H3,(H2,15,22,23)
InChIKeyDVSIXLFSKFTMEY-UHFFFAOYSA-N
XLogP1.48
TPSA161.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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

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CID 175280271
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4-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
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diethyl 2-methyl-5-(2-nitro-4-sulfamoylanilino)furan-3,4-dicarboxylate
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methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate
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methyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate
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methyl 2-hydroxy-3-[(4-nitrobenzoyl)amino]benzoate
CID 71425955
sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate
CID 5489760
methyl 2-bromo-5-sulfamoylbenzoate
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CID 47146282
2-[(Z)-[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]benzoic acid
CID 6303781

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate?
The IUPAC name of methyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate (CID 108778443) is methyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate?
The canonical SMILES for methyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate is COC(=O)c1cccc(Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c1O.
What is the InChIKey of methyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate?
The InChIKey is DVSIXLFSKFTMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O7S/c1-24-14(19)9-3-2-4-11(13(9)18)16-10-6-5-8(25(15,22)23)7-12(10)17(20)21/h2-7,16,18H,1H3,(H2,15,22,23).
What are the key properties of methyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate?
methyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate has a molecular weight of 367.34 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate is sourced from PubChem (CID 108778443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).