3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide

C16H14F3N3O3S — CID 133316872

IUPAC3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide
SMILESN#Cc1cc(S(N)(=O)=O)ccc1NCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C16H14F3N3O3S/c17-16(18,19)10-25-13-3-1-2-11(6-13)9-22-15-5-4-14(26(21,23)24)7-12(15)8-20/h1-7,22H,9-10H2,(H2,21,23,24)
InChIKeyNPJDYFUMLDDQOH-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.76
Rot. Bonds6

About 3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide

3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide (PubChem CID 133316872) has the molecular formula C16H14F3N3O3S and a molecular weight of 385.37 g/mol. Its IUPAC name is 3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide
PubChem CID133316872
Molecular FormulaC16H14F3N3O3S
Molecular Weight385.37 g/mol
Exact Mass385.07
IUPAC Name3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide
SMILESN#Cc1cc(S(N)(=O)=O)ccc1NCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C16H14F3N3O3S/c17-16(18,19)10-25-13-3-1-2-11(6-13)9-22-15-5-4-14(26(21,23)24)7-12(15)8-20/h1-7,22H,9-10H2,(H2,21,23,24)
InChIKeyNPJDYFUMLDDQOH-UHFFFAOYSA-N
XLogP2.76
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide
CID 133310631
5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile
CID 24623955
3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide
CID 133310187
2-[3-[(4-bromo-2-cyanoanilino)methyl]phenoxy]acetamide
CID 133463538
3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide
CID 62312013
1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide
CID 133360550
4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile
CID 174921966
5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 107926869
5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile
CID 60502925
3-cyano-4-[2-(4-propan-2-ylphenoxy)ethylamino]benzenesulfonamide
CID 133317459
3-cyano-4-[(5-methylimidazo[1,2-a]pyridin-2-yl)methylamino]benzenesulfonamide
CID 133321609
3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid
CID 108778300

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide?
The IUPAC name of 3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide (CID 133316872) is 3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide is N#Cc1cc(S(N)(=O)=O)ccc1NCc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide?
The InChIKey is NPJDYFUMLDDQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3S/c17-16(18,19)10-25-13-3-1-2-11(6-13)9-22-15-5-4-14(26(21,23)24)7-12(15)8-20/h1-7,22H,9-10H2,(H2,21,23,24).
What are the key properties of 3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide?
3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide has a molecular weight of 385.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide is sourced from PubChem (CID 133316872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).