N-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide

C16H11ClF3NO2S2 — CID 2811653

IUPACN-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1csc2ccc(Cl)cc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11ClF3NO2S2/c17-12-3-6-15-14(7-12)10(9-24-15)8-21-25(22,23)13-4-1-11(2-5-13)16(18,19)20/h1-7,9,21H,8H2
InChIKeyJNYNCMCDONDMTI-UHFFFAOYSA-N
MW405.85 g/mol
LogP5.05
Rot. Bonds4

About N-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide

N-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 2811653) has the molecular formula C16H11ClF3NO2S2 and a molecular weight of 405.85 g/mol. Its IUPAC name is N-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID2811653
Molecular FormulaC16H11ClF3NO2S2
Molecular Weight405.85 g/mol
Exact Mass404.99
IUPAC NameN-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1csc2ccc(Cl)cc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11ClF3NO2S2/c17-12-3-6-15-14(7-12)10(9-24-15)8-21-25(22,23)13-4-1-11(2-5-13)16(18,19)20/h1-7,9,21H,8H2
InChIKeyJNYNCMCDONDMTI-UHFFFAOYSA-N
XLogP5.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.85
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 2811653) is N-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCc1csc2ccc(Cl)cc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JNYNCMCDONDMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO2S2/c17-12-3-6-15-14(7-12)10(9-24-15)8-21-25(22,23)13-4-1-11(2-5-13)16(18,19)20/h1-7,9,21H,8H2.
What are the key properties of N-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 405.85 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2811653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).