1-(3,4-dichlorophenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide

C16H14Cl2N2O3S2 — CID 100542545

IUPAC1-(3,4-dichlorophenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide
SMILESCCn1c(=O)sc2cc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)ccc21
InChIInChI=1S/C16H14Cl2N2O3S2/c1-2-20-14-6-4-11(8-15(14)24-16(20)21)19-25(22,23)9-10-3-5-12(17)13(18)7-10/h3-8,19H,2,9H2,1H3
InChIKeyPIGGAMTWJYSKSD-UHFFFAOYSA-N
MW417.34 g/mol
LogP4.33
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide

1-(3,4-dichlorophenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide (PubChem CID 100542545) has the molecular formula C16H14Cl2N2O3S2 and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide
PubChem CID100542545
Molecular FormulaC16H14Cl2N2O3S2
Molecular Weight417.34 g/mol
Exact Mass415.98
IUPAC Name1-(3,4-dichlorophenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide
SMILESCCn1c(=O)sc2cc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)ccc21
InChIInChI=1S/C16H14Cl2N2O3S2/c1-2-20-14-6-4-11(8-15(14)24-16(20)21)19-25(22,23)9-10-3-5-12(17)13(18)7-10/h3-8,19H,2,9H2,1H3
InChIKeyPIGGAMTWJYSKSD-UHFFFAOYSA-N
XLogP4.33
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide
CID 100540910
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100547326
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2,4,6-trimethylbenzenesulfonamide
CID 50800094
1-(3,4-dichlorophenyl)-N-(4-methylphenyl)methanesulfonamide
CID 134052267
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100539454
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide
CID 50744070
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3,4-dimethylbenzenesulfonamide
CID 50744059
5-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methoxybenzenesulfonamide
CID 50800114
(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100546456
N-(3-chlorophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100722674
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 15990432
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100537743

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide (CID 100542545) is 1-(3,4-dichlorophenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide is CCn1c(=O)sc2cc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)ccc21.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide?
The InChIKey is PIGGAMTWJYSKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3S2/c1-2-20-14-6-4-11(8-15(14)24-16(20)21)19-25(22,23)9-10-3-5-12(17)13(18)7-10/h3-8,19H,2,9H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide?
1-(3,4-dichlorophenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide has a molecular weight of 417.34 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide is sourced from PubChem (CID 100542545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).