3-nitro-4-(2-phenylethylamino)-5-sulfamoylbenzoic acid

C15H15N3O6S — CID 12591396

IUPAC3-nitro-4-(2-phenylethylamino)-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1NCCc1ccccc1
InChIInChI=1S/C15H15N3O6S/c16-25(23,24)13-9-11(15(19)20)8-12(18(21)22)14(13)17-7-6-10-4-2-1-3-5-10/h1-5,8-9,17H,6-7H2,(H,19,20)(H2,16,23,24)
InChIKeyYLHVPQFLGHZDTN-UHFFFAOYSA-N
MW365.37 g/mol
LogP1.60
Rot. Bonds7

About 3-nitro-4-(2-phenylethylamino)-5-sulfamoylbenzoic acid

3-nitro-4-(2-phenylethylamino)-5-sulfamoylbenzoic acid (PubChem CID 12591396) has the molecular formula C15H15N3O6S and a molecular weight of 365.37 g/mol. Its IUPAC name is 3-nitro-4-(2-phenylethylamino)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-nitro-4-(2-phenylethylamino)-5-sulfamoylbenzoic acid
PubChem CID12591396
Molecular FormulaC15H15N3O6S
Molecular Weight365.37 g/mol
Exact Mass365.07
IUPAC Name3-nitro-4-(2-phenylethylamino)-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1NCCc1ccccc1
InChIInChI=1S/C15H15N3O6S/c16-25(23,24)13-9-11(15(19)20)8-12(18(21)22)14(13)17-7-6-10-4-2-1-3-5-10/h1-5,8-9,17H,6-7H2,(H,19,20)(H2,16,23,24)
InChIKeyYLHVPQFLGHZDTN-UHFFFAOYSA-N
XLogP1.60
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid
CID 154374670
3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide
CID 174517871
3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid
CID 70140909
3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid
CID 108778300
3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid
CID 46782493
3-(2-phenylethylamino)benzoic acid
CID 43139401
4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline
CID 159365947
3-[2-(3-nitroanilino)ethyl]benzoic acid
CID 63794948
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate
CID 22451780
3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(2-phenylethylamino)phenyl]methanone
CID 2978774
4-nitro-2-(2-phenylethylamino)benzoic acid
CID 24749556

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(2-phenylethylamino)-5-sulfamoylbenzoic acid?
The IUPAC name of 3-nitro-4-(2-phenylethylamino)-5-sulfamoylbenzoic acid (CID 12591396) is 3-nitro-4-(2-phenylethylamino)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-nitro-4-(2-phenylethylamino)-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-nitro-4-(2-phenylethylamino)-5-sulfamoylbenzoic acid is NS(=O)(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1NCCc1ccccc1.
What is the InChIKey of 3-nitro-4-(2-phenylethylamino)-5-sulfamoylbenzoic acid?
The InChIKey is YLHVPQFLGHZDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6S/c16-25(23,24)13-9-11(15(19)20)8-12(18(21)22)14(13)17-7-6-10-4-2-1-3-5-10/h1-5,8-9,17H,6-7H2,(H,19,20)(H2,16,23,24).
What are the key properties of 3-nitro-4-(2-phenylethylamino)-5-sulfamoylbenzoic acid?
3-nitro-4-(2-phenylethylamino)-5-sulfamoylbenzoic acid has a molecular weight of 365.37 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(2-phenylethylamino)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 12591396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).