N-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide

C13H10F3N3O4S — CID 162644046

IUPACN-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide
SMILESNc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1C(F)(F)F
InChIInChI=1S/C13H10F3N3O4S/c14-13(15,16)11-7-8(1-6-12(11)17)18-24(22,23)10-4-2-9(3-5-10)19(20)21/h1-7,18H,17H2
InChIKeyDSLOUTYTZBNWCX-UHFFFAOYSA-N
MW361.30 g/mol
LogP3.00
Rot. Bonds4

About N-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide

N-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide (PubChem CID 162644046) has the molecular formula C13H10F3N3O4S and a molecular weight of 361.30 g/mol. Its IUPAC name is N-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide
PubChem CID162644046
Molecular FormulaC13H10F3N3O4S
Molecular Weight361.30 g/mol
Exact Mass361.03
IUPAC NameN-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide
SMILESNc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1C(F)(F)F
InChIInChI=1S/C13H10F3N3O4S/c14-13(15,16)11-7-8(1-6-12(11)17)18-24(22,23)10-4-2-9(3-5-10)19(20)21/h1-7,18H,17H2
InChIKeyDSLOUTYTZBNWCX-UHFFFAOYSA-N
XLogP3.00
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

N-[4-amino-3-(trifluoromethyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 162674533
N-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 47516585
N-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide
CID 27993401
N-(3-chloro-4-hydroxyphenyl)-4-nitrobenzenesulfonamide
CID 3397659
N-(4-fluoro-3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 124620748
N-(3-chlorophenyl)-4-nitrobenzenesulfonamide
CID 2302993
N-(3-bromo-4-methylphenyl)-4-nitrobenzenesulfonamide;ethane
CID 156650694
3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 17415879
N-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide
CID 170925249
N-ethyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2225731
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide (CID 162644046) is N-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide is Nc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1C(F)(F)F.
What is the InChIKey of N-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide?
The InChIKey is DSLOUTYTZBNWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O4S/c14-13(15,16)11-7-8(1-6-12(11)17)18-24(22,23)10-4-2-9(3-5-10)19(20)21/h1-7,18H,17H2.
What are the key properties of N-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide?
N-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 361.30 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 162644046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).