2,5-bis(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C17H12F9NO4S — CID 3863989

IUPAC2,5-bis(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C17H12F9NO4S/c18-15(19,20)8-30-12-4-5-13(31-9-16(21,22)23)14(7-12)32(28,29)27-11-3-1-2-10(6-11)17(24,25)26/h1-7,27H,8-9H2
InChIKeyKTLIXGIVLQNYBD-UHFFFAOYSA-N
MW497.34 g/mol
LogP5.39
Rot. Bonds7

About 2,5-bis(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

2,5-bis(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 3863989) has the molecular formula C17H12F9NO4S and a molecular weight of 497.34 g/mol. Its IUPAC name is 2,5-bis(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-bis(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID3863989
Molecular FormulaC17H12F9NO4S
Molecular Weight497.34 g/mol
Exact Mass497.03
IUPAC Name2,5-bis(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C17H12F9NO4S/c18-15(19,20)8-30-12-4-5-13(31-9-16(21,22)23)14(7-12)32(28,29)27-11-3-1-2-10(6-11)17(24,25)26/h1-7,27H,8-9H2
InChIKeyKTLIXGIVLQNYBD-UHFFFAOYSA-N
XLogP5.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.34
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 3751646
N-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 3870578
2-methoxy-4,5-dimethyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 113098664
N-(2-bromo-4-fluorophenyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 3738107
N-[3-(trifluoromethyl)phenyl]naphthalene-1-sulfonamide
CID 3814100
2-fluoro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 5088355
2-methoxy-5-[4-(4-methylbenzoyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 129231611
N-(cyclohexylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 141068066
2-methoxy-5-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8822400
2,3-dichloro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2107587
4-phenoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3478087
4-methoxy-2,5-dimethyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7574415

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 2,5-bis(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 3863989) is 2,5-bis(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-bis(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-bis(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.
What is the InChIKey of 2,5-bis(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is KTLIXGIVLQNYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F9NO4S/c18-15(19,20)8-30-12-4-5-13(31-9-16(21,22)23)14(7-12)32(28,29)27-11-3-1-2-10(6-11)17(24,25)26/h1-7,27H,8-9H2.
What are the key properties of 2,5-bis(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
2,5-bis(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 497.34 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 3863989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).