N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide

C17H13F3N2O2S2 — CID 91625714

IUPACN-[(2-thiophen-3-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccnc(-c2ccsc2)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H13F3N2O2S2/c18-17(19,20)14-3-1-2-4-16(14)26(23,24)22-10-12-5-7-21-15(9-12)13-6-8-25-11-13/h1-9,11,22H,10H2
InChIKeyVLJZIHBOFLEFES-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.31
Rot. Bonds5

About N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide

N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 91625714) has the molecular formula C17H13F3N2O2S2 and a molecular weight of 398.43 g/mol. Its IUPAC name is N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2-thiophen-3-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID91625714
Molecular FormulaC17H13F3N2O2S2
Molecular Weight398.43 g/mol
Exact Mass398.04
IUPAC NameN-[(2-thiophen-3-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccnc(-c2ccsc2)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H13F3N2O2S2/c18-17(19,20)14-3-1-2-4-16(14)26(23,24)22-10-12-5-7-21-15(9-12)13-6-8-25-11-13/h1-9,11,22H,10H2
InChIKeyVLJZIHBOFLEFES-UHFFFAOYSA-N
XLogP4.31
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide (CID 91625714) is N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCc1ccnc(-c2ccsc2)c1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VLJZIHBOFLEFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S2/c18-17(19,20)14-3-1-2-4-16(14)26(23,24)22-10-12-5-7-21-15(9-12)13-6-8-25-11-13/h1-9,11,22H,10H2.
What are the key properties of N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 398.43 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 91625714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).