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

C22H23N3O3S2 — CID 16825435

IUPAC4-[bis(prop-2-enyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(CC)cccc3s2)cc1
InChIInChI=1S/C22H23N3O3S2/c1-4-14-25(15-5-2)30(27,28)18-12-10-17(11-13-18)21(26)24-22-23-20-16(6-3)8-7-9-19(20)29-22/h4-5,7-13H,1-2,6,14-15H2,3H3,(H,23,24,26)
InChIKeyYEJMJGPAYQTXOT-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.47
Rot. Bonds9

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

4-[bis(prop-2-enyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 16825435) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[bis(prop-2-enyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID16825435
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name4-[bis(prop-2-enyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(CC)cccc3s2)cc1
InChIInChI=1S/C22H23N3O3S2/c1-4-14-25(15-5-2)30(27,28)18-12-10-17(11-13-18)21(26)24-22-23-20-16(6-3)8-7-9-19(20)29-22/h4-5,7-13H,1-2,6,14-15H2,3H3,(H,23,24,26)
InChIKeyYEJMJGPAYQTXOT-UHFFFAOYSA-N
XLogP4.47
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.47
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-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4215772
4-[benzyl(methyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 41235454
4-[cyclohexyl(ethyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 16831380
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 7202698
4-(dipropylsulfamoyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 4614245
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 18560934
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 7202719
4-[butyl(ethyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 4172039
4-(dibutylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938474
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
CID 41235427
N-(1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)benzamide
CID 2677030
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]benzamide
CID 4118461

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide (CID 16825435) is 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(CC)cccc3s2)cc1.
What is the InChIKey of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is YEJMJGPAYQTXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-4-14-25(15-5-2)30(27,28)18-12-10-17(11-13-18)21(26)24-22-23-20-16(6-3)8-7-9-19(20)29-22/h4-5,7-13H,1-2,6,14-15H2,3H3,(H,23,24,26).
What are the key properties of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide?
4-[bis(prop-2-enyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 441.58 g/mol, XLogP of 4.47, 9 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-ethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 16825435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).