3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide

C9H8F3N3O5S — CID 65374277

IUPAC3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESNS(=O)(=O)c1cc(C(=O)NCC(F)(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H8F3N3O5S/c10-9(11,12)4-14-8(16)5-1-6(15(17)18)3-7(2-5)21(13,19)20/h1-3H,4H2,(H,14,16)(H2,13,19,20)
InChIKeySIQNOQDRNUMYDN-UHFFFAOYSA-N
MW327.24 g/mol
LogP0.53
Rot. Bonds4

About 3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide

3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 65374277) has the molecular formula C9H8F3N3O5S and a molecular weight of 327.24 g/mol. Its IUPAC name is 3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID65374277
Molecular FormulaC9H8F3N3O5S
Molecular Weight327.24 g/mol
Exact Mass327.01
IUPAC Name3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESNS(=O)(=O)c1cc(C(=O)NCC(F)(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H8F3N3O5S/c10-9(11,12)4-14-8(16)5-1-6(15(17)18)3-7(2-5)21(13,19)20/h1-3H,4H2,(H,14,16)(H2,13,19,20)
InChIKeySIQNOQDRNUMYDN-UHFFFAOYSA-N
XLogP0.53
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 50.53
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

N-(cyclobutylmethyl)-3-nitro-5-sulfamoylbenzamide
CID 65386245
N-(3-methoxypropyl)-3-nitro-5-sulfamoylbenzamide
CID 65375776
ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate
CID 43008403
N-butan-2-yl-3-nitro-5-sulfamoylbenzamide
CID 65373821
N-cyclobutyl-3-nitro-5-sulfamoylbenzamide
CID 65388072
N-(2-methylcyclopropyl)-3-nitro-5-sulfamoylbenzamide
CID 65386158
N-(3-amino-2,2-difluoropropyl)-3-bromo-5-nitrobenzamide
CID 114383703
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
N-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide
CID 65373486
3,4-dichloro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
CID 65374285
2-fluoro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
CID 60638089
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-5-nitrobenzamide
CID 104857171

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide (CID 65374277) is 3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide is NS(=O)(=O)c1cc(C(=O)NCC(F)(F)F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is SIQNOQDRNUMYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O5S/c10-9(11,12)4-14-8(16)5-1-6(15(17)18)3-7(2-5)21(13,19)20/h1-3H,4H2,(H,14,16)(H2,13,19,20).
What are the key properties of 3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide?
3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 327.24 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 65374277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).