N-(benzenesulfonyl)-3-[(2,4-dichlorophenyl)methyl]-2-methyl-1-benzothiophene-5-carboxamide

C23H17Cl2NO3S2 — CID 22388469

IUPACN-(benzenesulfonyl)-3-[(2,4-dichlorophenyl)methyl]-2-methyl-1-benzothiophene-5-carboxamide
SMILESCc1sc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2c1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H17Cl2NO3S2/c1-14-19(11-15-7-9-17(24)13-21(15)25)20-12-16(8-10-22(20)30-14)23(27)26-31(28,29)18-5-3-2-4-6-18/h2-10,12-13H,11H2,1H3,(H,26,27)
InChIKeyOYWVQKABNIHGCW-UHFFFAOYSA-N
MW490.43 g/mol
LogP6.23
Rot. Bonds5

About N-(benzenesulfonyl)-3-[(2,4-dichlorophenyl)methyl]-2-methyl-1-benzothiophene-5-carboxamide

N-(benzenesulfonyl)-3-[(2,4-dichlorophenyl)methyl]-2-methyl-1-benzothiophene-5-carboxamide (PubChem CID 22388469) has the molecular formula C23H17Cl2NO3S2 and a molecular weight of 490.43 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[(2,4-dichlorophenyl)methyl]-2-methyl-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[(2,4-dichlorophenyl)methyl]-2-methyl-1-benzothiophene-5-carboxamide
PubChem CID22388469
Molecular FormulaC23H17Cl2NO3S2
Molecular Weight490.43 g/mol
Exact Mass489.00
IUPAC NameN-(benzenesulfonyl)-3-[(2,4-dichlorophenyl)methyl]-2-methyl-1-benzothiophene-5-carboxamide
SMILESCc1sc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2c1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H17Cl2NO3S2/c1-14-19(11-15-7-9-17(24)13-21(15)25)20-12-16(8-10-22(20)30-14)23(27)26-31(28,29)18-5-3-2-4-6-18/h2-10,12-13H,11H2,1H3,(H,26,27)
InChIKeyOYWVQKABNIHGCW-UHFFFAOYSA-N
XLogP6.23
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.43
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-[(2,4-dichlorophenyl)methyl]-2-methyl-1-benzothiophene-5-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-3-[(2,4-dichlorophenyl)methyl]-2-methyl-1-benzothiophene-5-carboxamide (CID 22388469) is N-(benzenesulfonyl)-3-[(2,4-dichlorophenyl)methyl]-2-methyl-1-benzothiophene-5-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[(2,4-dichlorophenyl)methyl]-2-methyl-1-benzothiophene-5-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[(2,4-dichlorophenyl)methyl]-2-methyl-1-benzothiophene-5-carboxamide is Cc1sc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2c1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(benzenesulfonyl)-3-[(2,4-dichlorophenyl)methyl]-2-methyl-1-benzothiophene-5-carboxamide?
The InChIKey is OYWVQKABNIHGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2NO3S2/c1-14-19(11-15-7-9-17(24)13-21(15)25)20-12-16(8-10-22(20)30-14)23(27)26-31(28,29)18-5-3-2-4-6-18/h2-10,12-13H,11H2,1H3,(H,26,27).
What are the key properties of N-(benzenesulfonyl)-3-[(2,4-dichlorophenyl)methyl]-2-methyl-1-benzothiophene-5-carboxamide?
N-(benzenesulfonyl)-3-[(2,4-dichlorophenyl)methyl]-2-methyl-1-benzothiophene-5-carboxamide has a molecular weight of 490.43 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-[(2,4-dichlorophenyl)methyl]-2-methyl-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 22388469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).