3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide

C15H14F3N3O4S — CID 133347698

IUPAC3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2cccc(CCC(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14F3N3O4S/c16-15(17,18)7-6-10-2-1-3-11(8-10)20-13-5-4-12(26(19,24)25)9-14(13)21(22)23/h1-5,8-9,20H,6-7H2,(H2,19,24,25)
InChIKeyMKPCNFDIKKAVKW-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.48
Rot. Bonds6

About 3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide

3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide (PubChem CID 133347698) has the molecular formula C15H14F3N3O4S and a molecular weight of 389.36 g/mol. Its IUPAC name is 3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide
PubChem CID133347698
Molecular FormulaC15H14F3N3O4S
Molecular Weight389.36 g/mol
Exact Mass389.07
IUPAC Name3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2cccc(CCC(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14F3N3O4S/c16-15(17,18)7-6-10-2-1-3-11(8-10)20-13-5-4-12(26(19,24)25)9-14(13)21(22)23/h1-5,8-9,20H,6-7H2,(H2,19,24,25)
InChIKeyMKPCNFDIKKAVKW-UHFFFAOYSA-N
XLogP3.48
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.48
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-methyl-3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzamide
CID 133347713
5-nitro-2-N-[3-(3,3,3-trifluoropropyl)phenyl]pyrimidine-2,4-diamine
CID 133347703
3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid
CID 108778300
4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide
CID 55680633
sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate
CID 5489760
3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide
CID 108776114
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide
CID 4851822
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine
CID 9113113
3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 24502548
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9311130

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide?
The IUPAC name of 3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide (CID 133347698) is 3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide?
The canonical SMILES for 3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2cccc(CCC(F)(F)F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide?
The InChIKey is MKPCNFDIKKAVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4S/c16-15(17,18)7-6-10-2-1-3-11(8-10)20-13-5-4-12(26(19,24)25)9-14(13)21(22)23/h1-5,8-9,20H,6-7H2,(H2,19,24,25).
What are the key properties of 3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide?
3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide has a molecular weight of 389.36 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide is sourced from PubChem (CID 133347698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).