N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide

C18H21N3O5S3 — CID 100719054

IUPACN-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1
InChIInChI=1S/C18H21N3O5S3/c1-4-21(5-2)29(25,26)14-8-6-13(7-9-14)19-28(23,24)15-10-11-16-17(12-15)27-18(22)20(16)3/h6-12,19H,4-5H2,1-3H3
InChIKeyZXQVYGMGDCEEFR-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.43
Rot. Bonds7

About N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide

N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100719054) has the molecular formula C18H21N3O5S3 and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100719054
Molecular FormulaC18H21N3O5S3
Molecular Weight455.58 g/mol
Exact Mass455.06
IUPAC NameN-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1
InChIInChI=1S/C18H21N3O5S3/c1-4-21(5-2)29(25,26)14-8-6-13(7-9-14)19-28(23,24)15-10-11-16-17(12-15)27-18(22)20(16)3/h6-12,19H,4-5H2,1-3H3
InChIKeyZXQVYGMGDCEEFR-UHFFFAOYSA-N
XLogP2.43
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(diethylsulfamoyl)phenyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736426
N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100718974
3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 100719078
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719065
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922
N-(3-ethoxyphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719368
N-(4-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075154
N-(3-methoxyphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53074945
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(2-methylpropyl)benzenesulfonamide
CID 50800146
N-(3-acetylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53075004
N-[4-(diethylsulfamoyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 2696950
3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide
CID 100718837

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100719054) is N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1.
What is the InChIKey of N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is ZXQVYGMGDCEEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S3/c1-4-21(5-2)29(25,26)14-8-6-13(7-9-14)19-28(23,24)15-10-11-16-17(12-15)27-18(22)20(16)3/h6-12,19H,4-5H2,1-3H3.
What are the key properties of N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 455.58 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100719054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).