4-[bis(prop-2-enyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide

C21H21N3O3S2 — CID 4215772

IUPAC4-[bis(prop-2-enyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)cccc3s2)cc1
InChIInChI=1S/C21H21N3O3S2/c1-4-13-24(14-5-2)29(26,27)17-11-9-16(10-12-17)20(25)23-21-22-19-15(3)7-6-8-18(19)28-21/h4-12H,1-2,13-14H2,3H3,(H,22,23,25)
InChIKeyKOPDXAIHFUEPMP-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.22
Rot. Bonds8

About 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide

4-[bis(prop-2-enyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 4215772) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[bis(prop-2-enyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID4215772
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name4-[bis(prop-2-enyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)cccc3s2)cc1
InChIInChI=1S/C21H21N3O3S2/c1-4-13-24(14-5-2)29(26,27)17-11-9-16(10-12-17)20(25)23-21-22-19-15(3)7-6-8-18(19)28-21/h4-12H,1-2,13-14H2,3H3,(H,22,23,25)
InChIKeyKOPDXAIHFUEPMP-UHFFFAOYSA-N
XLogP4.22
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[bis(prop-2-enyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 16825435
4-[cyclopentyl(methyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43947275
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 18560934
4-(dipropylsulfamoyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 4614245
4-(dibutylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938474
N-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2640846
4-(diethylamino)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 5072919
4-acetamido-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 974126
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]benzamide
CID 4118461
4-[butyl(ethyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 4172039
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 3382564
4-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4551607

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide (CID 4215772) is 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)cccc3s2)cc1.
What is the InChIKey of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is KOPDXAIHFUEPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-4-13-24(14-5-2)29(26,27)17-11-9-16(10-12-17)20(25)23-21-22-19-15(3)7-6-8-18(19)28-21/h4-12H,1-2,13-14H2,3H3,(H,22,23,25).
What are the key properties of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide?
4-[bis(prop-2-enyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 427.55 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 4215772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).