1,3-benzothiazol-2-ylmethyl 4-(dipropylsulfamoyl)benzoate

C21H24N2O4S2 — CID 4187603

IUPAC1,3-benzothiazol-2-ylmethyl 4-(dipropylsulfamoyl)benzoate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H24N2O4S2/c1-3-13-23(14-4-2)29(25,26)17-11-9-16(10-12-17)21(24)27-15-20-22-18-7-5-6-8-19(18)28-20/h5-12H,3-4,13-15H2,1-2H3
InChIKeyGCZMAHQPQVLVEK-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.46
Rot. Bonds9

About 1,3-benzothiazol-2-ylmethyl 4-(dipropylsulfamoyl)benzoate

1,3-benzothiazol-2-ylmethyl 4-(dipropylsulfamoyl)benzoate (PubChem CID 4187603) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 4-(dipropylsulfamoyl)benzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 4-(dipropylsulfamoyl)benzoate
PubChem CID4187603
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name1,3-benzothiazol-2-ylmethyl 4-(dipropylsulfamoyl)benzoate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H24N2O4S2/c1-3-13-23(14-4-2)29(25,26)17-11-9-16(10-12-17)21(24)27-15-20-22-18-7-5-6-8-19(18)28-20/h5-12H,3-4,13-15H2,1-2H3
InChIKeyGCZMAHQPQVLVEK-UHFFFAOYSA-N
XLogP4.46
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-(dipropylsulfamoyl)benzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-(dipropylsulfamoyl)benzoate (CID 4187603) is 1,3-benzothiazol-2-ylmethyl 4-(dipropylsulfamoyl)benzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 4-(dipropylsulfamoyl)benzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 4-(dipropylsulfamoyl)benzoate is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCc2nc3ccccc3s2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 4-(dipropylsulfamoyl)benzoate?
The InChIKey is GCZMAHQPQVLVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-3-13-23(14-4-2)29(25,26)17-11-9-16(10-12-17)21(24)27-15-20-22-18-7-5-6-8-19(18)28-20/h5-12H,3-4,13-15H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 4-(dipropylsulfamoyl)benzoate?
1,3-benzothiazol-2-ylmethyl 4-(dipropylsulfamoyl)benzoate has a molecular weight of 432.57 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 4-(dipropylsulfamoyl)benzoate is sourced from PubChem (CID 4187603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).