3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide

C13H16F3N3O4S — CID 55516517

IUPAC3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NC2CCCC(C(F)(F)F)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16F3N3O4S/c14-13(15,16)8-2-1-3-9(6-8)18-11-5-4-10(24(17,22)23)7-12(11)19(20)21/h4-5,7-9,18H,1-3,6H2,(H2,17,22,23)
InChIKeySFNHYMDXDHDMJU-UHFFFAOYSA-N
MW367.35 g/mol
LogP2.78
Rot. Bonds4

About 3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide

3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide (PubChem CID 55516517) has the molecular formula C13H16F3N3O4S and a molecular weight of 367.35 g/mol. Its IUPAC name is 3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide
PubChem CID55516517
Molecular FormulaC13H16F3N3O4S
Molecular Weight367.35 g/mol
Exact Mass367.08
IUPAC Name3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NC2CCCC(C(F)(F)F)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16F3N3O4S/c14-13(15,16)8-2-1-3-9(6-8)18-11-5-4-10(24(17,22)23)7-12(11)19(20)21/h4-5,7-9,18H,1-3,6H2,(H2,17,22,23)
InChIKeySFNHYMDXDHDMJU-UHFFFAOYSA-N
XLogP2.78
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 52.78
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

1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone
CID 25329506
4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide
CID 136585433
4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide
CID 11938968
2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline
CID 64758810
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979
4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 62896684
1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine
CID 79458199
tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate
CID 67126474
1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea
CID 3440829
5-nitro-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine
CID 133468041
N-cyclobutyl-4-iodo-2-nitroaniline
CID 63713876

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide?
The IUPAC name of 3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide (CID 55516517) is 3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide?
The canonical SMILES for 3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(NC2CCCC(C(F)(F)F)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide?
The InChIKey is SFNHYMDXDHDMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O4S/c14-13(15,16)8-2-1-3-9(6-8)18-11-5-4-10(24(17,22)23)7-12(11)19(20)21/h4-5,7-9,18H,1-3,6H2,(H2,17,22,23).
What are the key properties of 3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide?
3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide has a molecular weight of 367.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide is sourced from PubChem (CID 55516517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).