3-(propylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide

C21H24N4O3S2 — CID 42319130

IUPAC3-(propylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
SMILESCCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1
InChIInChI=1S/C21H24N4O3S2/c1-2-10-22-30(27,28)17-7-5-6-15(13-17)20(26)23-16-8-9-18-19(14-16)29-21(24-18)25-11-3-4-12-25/h5-9,13-14,22H,2-4,10-12H2,1H3,(H,23,26)
InChIKeyNYHLLXXGHXJUSM-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.84
Rot. Bonds7

About 3-(propylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide

3-(propylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide (PubChem CID 42319130) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-(propylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

Compound Name3-(propylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
PubChem CID42319130
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name3-(propylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
SMILESCCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1
InChIInChI=1S/C21H24N4O3S2/c1-2-10-22-30(27,28)17-7-5-6-15(13-17)20(26)23-16-8-9-18-19(14-16)29-21(24-18)25-11-3-4-12-25/h5-9,13-14,22H,2-4,10-12H2,1H3,(H,23,26)
InChIKeyNYHLLXXGHXJUSM-UHFFFAOYSA-N
XLogP3.84
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-methoxyethylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 24599690
3-(pyridin-3-ylsulfonylamino)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)propanamide
CID 43072761
2-methyl-5-(methylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 24613183
N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(ethylsulfamoyl)benzamide
CID 55768437
N-(4-methylphenyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 46261514
N-(4-methoxyphenyl)-3-(propylsulfamoyl)benzamide
CID 109061946
4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 24599697
N-(4-methoxyphenyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 118618781
N-(3,5-dimethylphenyl)-3-(propylsulfamoyl)benzamide
CID 109061917
methyl 3-[[3-(propylsulfamoyl)benzoyl]amino]benzoate
CID 109061963
2-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
CID 119839201
2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 42013873

Frequently Asked Questions

What is the IUPAC name of 3-(propylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide?
The IUPAC name of 3-(propylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide (CID 42319130) is 3-(propylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide.
What is the SMILES notation for 3-(propylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide?
The canonical SMILES for 3-(propylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide is CCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1.
What is the InChIKey of 3-(propylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide?
The InChIKey is NYHLLXXGHXJUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-2-10-22-30(27,28)17-7-5-6-15(13-17)20(26)23-16-8-9-18-19(14-16)29-21(24-18)25-11-3-4-12-25/h5-9,13-14,22H,2-4,10-12H2,1H3,(H,23,26).
What are the key properties of 3-(propylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide?
3-(propylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 444.58 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 42319130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).