N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-3-(trifluoromethyl)benzenesulfonamide

C19H12ClF3N2O4S2 — CID 2807193

IUPACN-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1Sc1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H12ClF3N2O4S2/c20-13-8-9-18(16(11-13)25(26)27)30-17-7-2-1-6-15(17)24-31(28,29)14-5-3-4-12(10-14)19(21,22)23/h1-11,24H
InChIKeyBPHUVJGDKIWBLU-UHFFFAOYSA-N
MW488.90 g/mol
LogP6.22
Rot. Bonds6

About N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 2807193) has the molecular formula C19H12ClF3N2O4S2 and a molecular weight of 488.90 g/mol. Its IUPAC name is N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID2807193
Molecular FormulaC19H12ClF3N2O4S2
Molecular Weight488.90 g/mol
Exact Mass487.99
IUPAC NameN-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1Sc1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H12ClF3N2O4S2/c20-13-8-9-18(16(11-13)25(26)27)30-17-7-2-1-6-15(17)24-31(28,29)14-5-3-4-12(10-14)19(21,22)23/h1-11,24H
InChIKeyBPHUVJGDKIWBLU-UHFFFAOYSA-N
XLogP6.22
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.90
LogP ≤ 56.22
H-Bond Donors ≤ 51
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

Flusulfamide
CID 86268
1-[(4-Chlorophenyl)sulfonyl]-2-nitro-4-(trifluoromethyl)benzene
CID 2797358
US9663460, Example 1
CID 57378320
US9663460, Example 2
CID 57378321
4-chloro-N-[5-chloro-2-(methylthio)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 57378322
4-chloro-N-[5-chloro-2-(isopropylthio)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 57378323
4-chloro-N-[5-chloro-2-(ethylthio)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 57378525
US9663460, Example 27
CID 57378527
US9663460, Example 28
CID 57378528
US9663460, Example 47
CID 57378873
US9663460, Example 46
CID 57378874
US9663460, Example 51
CID 57378878

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 2807193) is N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-3-(trifluoromethyl)benzenesulfonamide is O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BPHUVJGDKIWBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O4S2/c20-13-8-9-18(16(11-13)25(26)27)30-17-7-2-1-6-15(17)24-31(28,29)14-5-3-4-12(10-14)19(21,22)23/h1-11,24H.
What are the key properties of N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 488.90 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2807193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).