5-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-benzothiophene-2-sulfonamide

C16H13ClFNO2S2 — CID 23654701

IUPAC5-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCc2ccc(F)cc2)sc2ccc(Cl)cc12
InChIInChI=1S/C16H13ClFNO2S2/c1-10-14-8-12(17)4-7-15(14)22-16(10)23(20,21)19-9-11-2-5-13(18)6-3-11/h2-8,19H,9H2,1H3
InChIKeyXERKNQOVNFOHPN-UHFFFAOYSA-N
MW369.87 g/mol
LogP4.48
Rot. Bonds4

About 5-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-benzothiophene-2-sulfonamide

5-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 23654701) has the molecular formula C16H13ClFNO2S2 and a molecular weight of 369.87 g/mol. Its IUPAC name is 5-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID23654701
Molecular FormulaC16H13ClFNO2S2
Molecular Weight369.87 g/mol
Exact Mass369.01
IUPAC Name5-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCc2ccc(F)cc2)sc2ccc(Cl)cc12
InChIInChI=1S/C16H13ClFNO2S2/c1-10-14-8-12(17)4-7-15(14)22-16(10)23(20,21)19-9-11-2-5-13(18)6-3-11/h2-8,19H,9H2,1H3
InChIKeyXERKNQOVNFOHPN-UHFFFAOYSA-N
XLogP4.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 23654701) is 5-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)NCc2ccc(F)cc2)sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is XERKNQOVNFOHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO2S2/c1-10-14-8-12(17)4-7-15(14)22-16(10)23(20,21)19-9-11-2-5-13(18)6-3-11/h2-8,19H,9H2,1H3.
What are the key properties of 5-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-benzothiophene-2-sulfonamide?
5-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 369.87 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 23654701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).