3-(1,3-benzothiazol-2-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]propanamide

C22H18ClN3O3S2 — CID 26593218

IUPAC3-(1,3-benzothiazol-2-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]propanamide
SMILESO=C(CCc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C22H18ClN3O3S2/c23-17-8-1-2-9-18(17)26-31(28,29)16-7-5-6-15(14-16)24-21(27)12-13-22-25-19-10-3-4-11-20(19)30-22/h1-11,14,26H,12-13H2,(H,24,27)
InChIKeyHKPALNKYBAOYSG-UHFFFAOYSA-N
MW471.99 g/mol
LogP5.32
Rot. Bonds7

About 3-(1,3-benzothiazol-2-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]propanamide (PubChem CID 26593218) has the molecular formula C22H18ClN3O3S2 and a molecular weight of 471.99 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]propanamide
PubChem CID26593218
Molecular FormulaC22H18ClN3O3S2
Molecular Weight471.99 g/mol
Exact Mass471.05
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]propanamide
SMILESO=C(CCc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C22H18ClN3O3S2/c23-17-8-1-2-9-18(17)26-31(28,29)16-7-5-6-15(14-16)24-21(27)12-13-22-25-19-10-3-4-11-20(19)30-22/h1-11,14,26H,12-13H2,(H,24,27)
InChIKeyHKPALNKYBAOYSG-UHFFFAOYSA-N
XLogP5.32
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide
CID 27161149
3-(1,3-benzothiazol-2-yl)-N-(3-ethynylphenyl)propanamide
CID 18147845
N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 26593129
N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)propanamide
CID 60571618
N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-methylbutanamide
CID 9415219
3-(1,3-benzothiazol-2-yl)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide
CID 55387934
2-(2-benzyl-1,3-thiazol-4-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 38766050
N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 30282664
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-chloro-N-(2-methoxyethyl)benzamide
CID 55876746
N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 36678786
N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 55617002
N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-2-cyclohexylacetamide
CID 29373732

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]propanamide (CID 26593218) is 3-(1,3-benzothiazol-2-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]propanamide is O=C(CCc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]propanamide?
The InChIKey is HKPALNKYBAOYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S2/c23-17-8-1-2-9-18(17)26-31(28,29)16-7-5-6-15(14-16)24-21(27)12-13-22-25-19-10-3-4-11-20(19)30-22/h1-11,14,26H,12-13H2,(H,24,27).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]propanamide has a molecular weight of 471.99 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 26593218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).