N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide

C21H20ClN3O4S2 — CID 5220978

IUPACN-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)COc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C21H20ClN3O4S2/c1-3-11-25(12-4-2)31(27,28)17-9-10-18-19(13-17)30-21(23-18)24-20(26)14-29-16-7-5-15(22)6-8-16/h3-10,13H,1-2,11-12,14H2,(H,23,24,26)
InChIKeyCHUJHAAVROORGE-UHFFFAOYSA-N
MW478.00 g/mol
LogP4.33
Rot. Bonds10

About N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide

N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide (PubChem CID 5220978) has the molecular formula C21H20ClN3O4S2 and a molecular weight of 478.00 g/mol. Its IUPAC name is N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide
PubChem CID5220978
Molecular FormulaC21H20ClN3O4S2
Molecular Weight478.00 g/mol
Exact Mass477.06
IUPAC NameN-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)COc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C21H20ClN3O4S2/c1-3-11-25(12-4-2)31(27,28)17-9-10-18-19(13-17)30-21(23-18)24-20(26)14-29-16-7-5-15(22)6-8-16/h3-10,13H,1-2,11-12,14H2,(H,23,24,26)
InChIKeyCHUJHAAVROORGE-UHFFFAOYSA-N
XLogP4.33
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 3551279
2-(2,4-dichlorophenoxy)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]acetamide
CID 3581706
2-(4-chlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 1313047
2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide
CID 108765199
N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4-dimethoxybenzamide
CID 3399066
N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 4168126
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 1075302
(E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide
CID 6085818
2-(3-chlorophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 19174332
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenoxy)butanamide
CID 108761864
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propylphenoxy)acetamide
CID 1190284
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide
CID 4732911

Frequently Asked Questions

What is the IUPAC name of N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide (CID 5220978) is N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide is C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)COc3ccc(Cl)cc3)sc2c1.
What is the InChIKey of N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide?
The InChIKey is CHUJHAAVROORGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S2/c1-3-11-25(12-4-2)31(27,28)17-9-10-18-19(13-17)30-21(23-18)24-20(26)14-29-16-7-5-15(22)6-8-16/h3-10,13H,1-2,11-12,14H2,(H,23,24,26).
What are the key properties of N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide?
N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide has a molecular weight of 478.00 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 5220978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).