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

C20H25N3O5S3 — CID 100736426

IUPACN-[4-(diethylsulfamoyl)phenyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)ccc21
InChIInChI=1S/C20H25N3O5S3/c1-4-13-23-18-12-11-17(14-19(18)29-20(23)24)30(25,26)21-15-7-9-16(10-8-15)31(27,28)22(5-2)6-3/h7-12,14,21H,4-6,13H2,1-3H3
InChIKeyXSCMLKULUYBLMO-UHFFFAOYSA-N
MW483.64 g/mol
LogP3.30
Rot. Bonds9

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

N-[4-(diethylsulfamoyl)phenyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100736426) has the molecular formula C20H25N3O5S3 and a molecular weight of 483.64 g/mol. Its IUPAC name is N-[4-(diethylsulfamoyl)phenyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[4-(diethylsulfamoyl)phenyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
PubChem CID100736426
Molecular FormulaC20H25N3O5S3
Molecular Weight483.64 g/mol
Exact Mass483.10
IUPAC NameN-[4-(diethylsulfamoyl)phenyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)ccc21
InChIInChI=1S/C20H25N3O5S3/c1-4-13-23-18-12-11-17(14-19(18)29-20(23)24)30(25,26)21-15-7-9-16(10-8-15)31(27,28)22(5-2)6-3/h7-12,14,21H,4-6,13H2,1-3H3
InChIKeyXSCMLKULUYBLMO-UHFFFAOYSA-N
XLogP3.30
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719054
N-(4-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075154
4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50800155
ethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
CID 100737251
2-oxo-N-(2-propan-2-ylphenyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100735989
N-(5-methyl-2-pyridinyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075107
N-(2-ethyl-6-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736009
N-(4-fluoro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075152
N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100735297
N-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736577
N-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100723396
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (CID 100736426) is N-[4-(diethylsulfamoyl)phenyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[4-(diethylsulfamoyl)phenyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[4-(diethylsulfamoyl)phenyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)ccc21.
What is the InChIKey of N-[4-(diethylsulfamoyl)phenyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is XSCMLKULUYBLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S3/c1-4-13-23-18-12-11-17(14-19(18)29-20(23)24)30(25,26)21-15-7-9-16(10-8-15)31(27,28)22(5-2)6-3/h7-12,14,21H,4-6,13H2,1-3H3.
What are the key properties of N-[4-(diethylsulfamoyl)phenyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
N-[4-(diethylsulfamoyl)phenyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 483.64 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylsulfamoyl)phenyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100736426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).