N-(benzenesulfonyl)-3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxamide

C18H13Cl2NO3S3 — CID 54758002

IUPACN-(benzenesulfonyl)-3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1)c1sccc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl2NO3S3/c19-14-7-6-12(10-15(14)20)11-26-16-8-9-25-17(16)18(22)21-27(23,24)13-4-2-1-3-5-13/h1-10H,11H2,(H,21,22)
InChIKeyOZWNMEQZHUSTJZ-UHFFFAOYSA-N
MW458.41 g/mol
LogP5.47
Rot. Bonds6

About N-(benzenesulfonyl)-3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxamide

N-(benzenesulfonyl)-3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxamide (PubChem CID 54758002) has the molecular formula C18H13Cl2NO3S3 and a molecular weight of 458.41 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxamide
PubChem CID54758002
Molecular FormulaC18H13Cl2NO3S3
Molecular Weight458.41 g/mol
Exact Mass456.94
IUPAC NameN-(benzenesulfonyl)-3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1)c1sccc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl2NO3S3/c19-14-7-6-12(10-15(14)20)11-26-16-8-9-25-17(16)18(22)21-27(23,24)13-4-2-1-3-5-13/h1-10H,11H2,(H,21,22)
InChIKeyOZWNMEQZHUSTJZ-UHFFFAOYSA-N
XLogP5.47
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.41
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxamide (CID 54758002) is N-(benzenesulfonyl)-3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxamide is O=C(NS(=O)(=O)c1ccccc1)c1sccc1SCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(benzenesulfonyl)-3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxamide?
The InChIKey is OZWNMEQZHUSTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO3S3/c19-14-7-6-12(10-15(14)20)11-26-16-8-9-25-17(16)18(22)21-27(23,24)13-4-2-1-3-5-13/h1-10H,11H2,(H,21,22).
What are the key properties of N-(benzenesulfonyl)-3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxamide?
N-(benzenesulfonyl)-3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxamide has a molecular weight of 458.41 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxamide is sourced from PubChem (CID 54758002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).