3,4,6-trichloro-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1-benzothiophene-2-carboxamide

C16H10Cl3FN2O3S2 — CID 112812971

IUPAC3,4,6-trichloro-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1-benzothiophene-2-carboxamide
SMILESCS(=O)(=O)Nc1cc(NC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)ccc1F
InChIInChI=1S/C16H10Cl3FN2O3S2/c1-27(24,25)22-11-6-8(2-3-10(11)20)21-16(23)15-14(19)13-9(18)4-7(17)5-12(13)26-15/h2-6,22H,1H3,(H,21,23)
InChIKeyJFQHTBVROWCEFI-UHFFFAOYSA-N
MW467.76 g/mol
LogP5.62
Rot. Bonds4

About 3,4,6-trichloro-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1-benzothiophene-2-carboxamide

3,4,6-trichloro-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 112812971) has the molecular formula C16H10Cl3FN2O3S2 and a molecular weight of 467.76 g/mol. Its IUPAC name is 3,4,6-trichloro-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4,6-trichloro-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID112812971
Molecular FormulaC16H10Cl3FN2O3S2
Molecular Weight467.76 g/mol
Exact Mass465.92
IUPAC Name3,4,6-trichloro-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1-benzothiophene-2-carboxamide
SMILESCS(=O)(=O)Nc1cc(NC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)ccc1F
InChIInChI=1S/C16H10Cl3FN2O3S2/c1-27(24,25)22-11-6-8(2-3-10(11)20)21-16(23)15-14(19)13-9(18)4-7(17)5-12(13)26-15/h2-6,22H,1H3,(H,21,23)
InChIKeyJFQHTBVROWCEFI-UHFFFAOYSA-N
XLogP5.62
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.76
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-fluoro-N-[4-fluoro-3-(methanesulfonamido)phenyl]benzamide
CID 25487071
5-bromo-N-[4-fluoro-3-(methanesulfonamido)phenyl]thiophene-2-carboxamide
CID 60727246
5-(2,2-dimethylpropanoylamino)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylthiophene-2-carboxamide
CID 24677265
2,2,2-trifluoro-N-[4-fluoro-3-(methanesulfonamido)phenyl]acetamide
CID 62732998
2-chloro-6-fluoro-N-[3-(methanesulfonamido)-4-methylphenyl]benzamide
CID 2811607
N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-(4-methylphenyl)thiophene-2-carboxamide
CID 112812978
3-chloro-N-(3-chloro-4-fluorophenyl)-4-(methanesulfonamido)benzamide
CID 46778692
N-(3-acetamidophenyl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide
CID 1245212
N-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
CID 55669936
N-[2-(benzenesulfonyl)ethyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
CID 60515515
3,4,6-trichloro-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide
CID 51228907
(E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide
CID 24659674

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4,6-trichloro-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1-benzothiophene-2-carboxamide (CID 112812971) is 3,4,6-trichloro-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4,6-trichloro-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4,6-trichloro-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1-benzothiophene-2-carboxamide is CS(=O)(=O)Nc1cc(NC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)ccc1F.
What is the InChIKey of 3,4,6-trichloro-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JFQHTBVROWCEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3FN2O3S2/c1-27(24,25)22-11-6-8(2-3-10(11)20)21-16(23)15-14(19)13-9(18)4-7(17)5-12(13)26-15/h2-6,22H,1H3,(H,21,23).
What are the key properties of 3,4,6-trichloro-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1-benzothiophene-2-carboxamide?
3,4,6-trichloro-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 467.76 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trichloro-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 112812971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).