3-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methyl-N-pentylsulfonyl-1-benzothiophene-5-carboxamide

C22H22Cl2FNO3S2 — CID 22387996

IUPAC3-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methyl-N-pentylsulfonyl-1-benzothiophene-5-carboxamide
SMILESCCCCCS(=O)(=O)NC(=O)c1ccc2sc(C)c(Cc3cc(F)c(Cl)cc3Cl)c2c1
InChIInChI=1S/C22H22Cl2FNO3S2/c1-3-4-5-8-31(28,29)26-22(27)14-6-7-21-17(9-14)16(13(2)30-21)10-15-11-20(25)19(24)12-18(15)23/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,26,27)
InChIKeyGPVZAPDFAAVXLJ-UHFFFAOYSA-N
MW502.46 g/mol
LogP6.50
Rot. Bonds8

About 3-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methyl-N-pentylsulfonyl-1-benzothiophene-5-carboxamide

3-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methyl-N-pentylsulfonyl-1-benzothiophene-5-carboxamide (PubChem CID 22387996) has the molecular formula C22H22Cl2FNO3S2 and a molecular weight of 502.46 g/mol. Its IUPAC name is 3-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methyl-N-pentylsulfonyl-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound Name3-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methyl-N-pentylsulfonyl-1-benzothiophene-5-carboxamide
PubChem CID22387996
Molecular FormulaC22H22Cl2FNO3S2
Molecular Weight502.46 g/mol
Exact Mass501.04
IUPAC Name3-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methyl-N-pentylsulfonyl-1-benzothiophene-5-carboxamide
SMILESCCCCCS(=O)(=O)NC(=O)c1ccc2sc(C)c(Cc3cc(F)c(Cl)cc3Cl)c2c1
InChIInChI=1S/C22H22Cl2FNO3S2/c1-3-4-5-8-31(28,29)26-22(27)14-6-7-21-17(9-14)16(13(2)30-21)10-15-11-20(25)19(24)12-18(15)23/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,26,27)
InChIKeyGPVZAPDFAAVXLJ-UHFFFAOYSA-N
XLogP6.50
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzothiophen-6-ylsulfonyl)-2,4-dichlorobenzamide
CID 10023015
Benzamide, N-(benzo[b]thien-2-ylsulfonyl)-2,4-dichloro-
CID 10068700
N-(1-benzothiophen-5-ylsulfonyl)-2,4-dichlorobenzamide
CID 44391088
N-(1-benzothiophen-4-ylsulfonyl)-2,4-dichlorobenzamide
CID 44391114
N-(1-benzothiophen-7-ylsulfonyl)-2,4-dichlorobenzamide
CID 44391121
N-[(E)-2-(1-benzothiophen-3-yl)ethenyl]sulfonyl-2-chloro-4-fluorobenzamide
CID 16036234
3-[4-Chloro-2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-7-yl]benzamide
CID 59193835
3-[4-Chloro-2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]benzamide
CID 59194118
N-[2-(1-benzothiophen-3-yl)ethenylsulfonyl]-2-chloro-4-fluorobenzamide
CID 68976913
3-[2-[(3-Fluoro-6-methylsulfonylcyclohepta-1,3,6-trien-1-yl)methyl]-1-benzothiophen-7-yl]benzamide
CID 143941089
N-(3-chloro-4-cyanophenyl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxamide
CID 155946903
N-[(4-chlorophenyl)methylsulfonyl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 167911440

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methyl-N-pentylsulfonyl-1-benzothiophene-5-carboxamide?
The IUPAC name of 3-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methyl-N-pentylsulfonyl-1-benzothiophene-5-carboxamide (CID 22387996) is 3-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methyl-N-pentylsulfonyl-1-benzothiophene-5-carboxamide.
What is the SMILES notation for 3-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methyl-N-pentylsulfonyl-1-benzothiophene-5-carboxamide?
The canonical SMILES for 3-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methyl-N-pentylsulfonyl-1-benzothiophene-5-carboxamide is CCCCCS(=O)(=O)NC(=O)c1ccc2sc(C)c(Cc3cc(F)c(Cl)cc3Cl)c2c1.
What is the InChIKey of 3-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methyl-N-pentylsulfonyl-1-benzothiophene-5-carboxamide?
The InChIKey is GPVZAPDFAAVXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FNO3S2/c1-3-4-5-8-31(28,29)26-22(27)14-6-7-21-17(9-14)16(13(2)30-21)10-15-11-20(25)19(24)12-18(15)23/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,26,27).
What are the key properties of 3-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methyl-N-pentylsulfonyl-1-benzothiophene-5-carboxamide?
3-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methyl-N-pentylsulfonyl-1-benzothiophene-5-carboxamide has a molecular weight of 502.46 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichloro-5-fluorophenyl)methyl]-2-methyl-N-pentylsulfonyl-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 22387996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).