4-[[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide

C20H24N4O3S2 — CID 18553500

IUPAC4-[[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NNc2nc3cc(C)cc(C)c3s2)cc1
InChIInChI=1S/C20H24N4O3S2/c1-5-24(6-2)29(26,27)16-9-7-15(8-10-16)19(25)22-23-20-21-17-12-13(3)11-14(4)18(17)28-20/h7-12H,5-6H2,1-4H3,(H,21,23)(H,22,25)
InChIKeyWCUVVKRZVKGFAL-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.70
Rot. Bonds7

About 4-[[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide

4-[[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide (PubChem CID 18553500) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 4-[[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
PubChem CID18553500
Molecular FormulaC20H24N4O3S2
Molecular Weight432.57 g/mol
Exact Mass432.13
IUPAC Name4-[[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NNc2nc3cc(C)cc(C)c3s2)cc1
InChIInChI=1S/C20H24N4O3S2/c1-5-24(6-2)29(26,27)16-9-7-15(8-10-16)19(25)22-23-20-21-17-12-13(3)11-14(4)18(17)28-20/h7-12H,5-6H2,1-4H3,(H,21,23)(H,22,25)
InChIKeyWCUVVKRZVKGFAL-UHFFFAOYSA-N
XLogP3.70
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide
CID 7600129
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzohydrazide
CID 16825115
N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926965
N,N-diethyl-4-[[(4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 2093173
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide
CID 7600108
2-(4-chlorophenyl)sulfonyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)acetohydrazide
CID 7600120
4-(diethylsulfamoyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 5048791
N-(1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)benzamide
CID 2677030
4-(diethylsulfamoyl)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 20932189
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carbohydrazide
CID 7105678
4-(diethylsulfamoyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 8873954
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carbohydrazide
CID 43953231

Frequently Asked Questions

What is the IUPAC name of 4-[[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide (CID 18553500) is 4-[[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)NNc2nc3cc(C)cc(C)c3s2)cc1.
What is the InChIKey of 4-[[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is WCUVVKRZVKGFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-5-24(6-2)29(26,27)16-9-7-15(8-10-16)19(25)22-23-20-21-17-12-13(3)11-14(4)18(17)28-20/h7-12H,5-6H2,1-4H3,(H,21,23)(H,22,25).
What are the key properties of 4-[[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
4-[[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 432.57 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 18553500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).