N-(3-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

C19H17ClFNO3S2 — CID 55663741

IUPACN-(3-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCS(=O)(=O)Cc1ccccc1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C19H17ClFNO3S2/c20-17-15-8-7-14(21)11-16(15)26-18(17)19(23)22-9-4-10-27(24,25)12-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,12H2,(H,22,23)
InChIKeyOENHUYMCWLMCKF-UHFFFAOYSA-N
MW425.93 g/mol
LogP4.43
Rot. Bonds7

About N-(3-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

N-(3-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 55663741) has the molecular formula C19H17ClFNO3S2 and a molecular weight of 425.93 g/mol. Its IUPAC name is N-(3-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID55663741
Molecular FormulaC19H17ClFNO3S2
Molecular Weight425.93 g/mol
Exact Mass425.03
IUPAC NameN-(3-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCS(=O)(=O)Cc1ccccc1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C19H17ClFNO3S2/c20-17-15-8-7-14(21)11-16(15)26-18(17)19(23)22-9-4-10-27(24,25)12-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,12H2,(H,22,23)
InChIKeyOENHUYMCWLMCKF-UHFFFAOYSA-N
XLogP4.43
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 41306578
3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide
CID 24678084
3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 46081901
3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55629184
3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 46475379
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide
CID 18157083
3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 46081913
N-(2-benzylsulfonylethyl)-2-chlorobenzamide
CID 47029455
N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 106164712
[4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium
CID 8533352

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (CID 55663741) is N-(3-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is O=C(NCCCS(=O)(=O)Cc1ccccc1)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of N-(3-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is OENHUYMCWLMCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO3S2/c20-17-15-8-7-14(21)11-16(15)26-18(17)19(23)22-9-4-10-27(24,25)12-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,12H2,(H,22,23).
What are the key properties of N-(3-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
N-(3-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 425.93 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55663741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).