N-[3,5-bis(trifluoromethyl)phenyl]-2-(sulfanylmethyl)thiophene-3-sulfonamide

C13H9F6NO2S3 — CID 20624333

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-(sulfanylmethyl)thiophene-3-sulfonamide
SMILESO=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccsc1CS
InChIInChI=1S/C13H9F6NO2S3/c14-12(15,16)7-3-8(13(17,18)19)5-9(4-7)20-25(21,22)11-1-2-24-10(11)6-23/h1-5,20,23H,6H2
InChIKeyANEDDOJVPGQJNU-UHFFFAOYSA-N
MW421.41 g/mol
LogP5.02
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-2-(sulfanylmethyl)thiophene-3-sulfonamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-(sulfanylmethyl)thiophene-3-sulfonamide (PubChem CID 20624333) has the molecular formula C13H9F6NO2S3 and a molecular weight of 421.41 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-(sulfanylmethyl)thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(sulfanylmethyl)thiophene-3-sulfonamide
PubChem CID20624333
Molecular FormulaC13H9F6NO2S3
Molecular Weight421.41 g/mol
Exact Mass420.97
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(sulfanylmethyl)thiophene-3-sulfonamide
SMILESO=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccsc1CS
InChIInChI=1S/C13H9F6NO2S3/c14-12(15,16)7-3-8(13(17,18)19)5-9(4-7)20-25(21,22)11-1-2-24-10(11)6-23/h1-5,20,23H,6H2
InChIKeyANEDDOJVPGQJNU-UHFFFAOYSA-N
XLogP5.02
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.41
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-N-[3-(trifluoromethyl)phenyl]thiophene-3-sulfonamide
CID 106057279
N-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285211
N-[3-tert-butyl-5-(trifluoromethyl)phenyl]methanesulfonamide
CID 118028245
N-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 3751646
2-fluoro-N-[3-fluoro-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3867857
N-[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methanesulfonamide
CID 2805852
N-[3,5-bis(trifluoromethyl)phenyl]-3,5-dichlorobenzenesulfonamide
CID 25022575
N-[3-(trifluoromethyl)phenyl]naphthalene-1-sulfonamide
CID 3814100
2-(aminomethyl)-N-(3,4-dichlorophenyl)thiophene-3-sulfonamide
CID 106059491
3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 4546210
2-fluoro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 5088355
N-(3-fluoro-4-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 107429534

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(sulfanylmethyl)thiophene-3-sulfonamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(sulfanylmethyl)thiophene-3-sulfonamide (CID 20624333) is N-[3,5-bis(trifluoromethyl)phenyl]-2-(sulfanylmethyl)thiophene-3-sulfonamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-(sulfanylmethyl)thiophene-3-sulfonamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-(sulfanylmethyl)thiophene-3-sulfonamide is O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccsc1CS.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-(sulfanylmethyl)thiophene-3-sulfonamide?
The InChIKey is ANEDDOJVPGQJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6NO2S3/c14-12(15,16)7-3-8(13(17,18)19)5-9(4-7)20-25(21,22)11-1-2-24-10(11)6-23/h1-5,20,23H,6H2.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-(sulfanylmethyl)thiophene-3-sulfonamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-(sulfanylmethyl)thiophene-3-sulfonamide has a molecular weight of 421.41 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-(sulfanylmethyl)thiophene-3-sulfonamide is sourced from PubChem (CID 20624333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).