2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide

C18H17Cl2N3O4S2 — CID 133203707

IUPAC2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
SMILESCC(C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C18H17Cl2N3O4S2/c1-10(23(29(3,26)27)12-5-6-13(19)14(20)9-12)17(24)21-11-4-7-15-16(8-11)28-18(25)22(15)2/h4-10H,1-3H3,(H,21,24)
InChIKeyBJJSWLQCEPMMEA-UHFFFAOYSA-N
MW474.39 g/mol
LogP3.70
Rot. Bonds5

About 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide

2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide (PubChem CID 133203707) has the molecular formula C18H17Cl2N3O4S2 and a molecular weight of 474.39 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
PubChem CID133203707
Molecular FormulaC18H17Cl2N3O4S2
Molecular Weight474.39 g/mol
Exact Mass473.00
IUPAC Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
SMILESCC(C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C18H17Cl2N3O4S2/c1-10(23(29(3,26)27)12-5-6-13(19)14(20)9-12)17(24)21-11-4-7-15-16(8-11)28-18(25)22(15)2/h4-10H,1-3H3,(H,21,24)
InChIKeyBJJSWLQCEPMMEA-UHFFFAOYSA-N
XLogP3.70
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100534077
(2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100534259
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100527717
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 125073549
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 133203721
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100534520
N-(4-chlorophenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide
CID 132666721
(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100546456
(2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 100551756
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100531605
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 125075193
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 132674080

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide (CID 133203707) is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide is CC(C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is BJJSWLQCEPMMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4S2/c1-10(23(29(3,26)27)12-5-6-13(19)14(20)9-12)17(24)21-11-4-7-15-16(8-11)28-18(25)22(15)2/h4-10H,1-3H3,(H,21,24).
What are the key properties of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 474.39 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 133203707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).