3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide

C16H11Cl3N2O3S2 — CID 41151675

IUPAC3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc2c(Cl)ccc(Cl)c2s1
InChIInChI=1S/C16H11Cl3N2O3S2/c17-9-1-3-10(4-2-9)26(23,24)8-7-13(22)20-16-21-14-11(18)5-6-12(19)15(14)25-16/h1-6H,7-8H2,(H,20,21,22)
InChIKeyAIWAQAQCEHXZBT-UHFFFAOYSA-N
MW449.77 g/mol
LogP5.06
Rot. Bonds5

About 3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide

3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 41151675) has the molecular formula C16H11Cl3N2O3S2 and a molecular weight of 449.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide
PubChem CID41151675
Molecular FormulaC16H11Cl3N2O3S2
Molecular Weight449.77 g/mol
Exact Mass447.93
IUPAC Name3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc2c(Cl)ccc(Cl)c2s1
InChIInChI=1S/C16H11Cl3N2O3S2/c17-9-1-3-10(4-2-9)26(23,24)8-7-13(22)20-16-21-14-11(18)5-6-12(19)15(14)25-16/h1-6H,7-8H2,(H,20,21,22)
InChIKeyAIWAQAQCEHXZBT-UHFFFAOYSA-N
XLogP5.06
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.77
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 16552582
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 18586007
3-(4-chlorophenyl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 16551103
3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938501
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 16822993
N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 2150740
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7254392
3-(4-chlorophenyl)sulfonyl-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 41151631
N-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide
CID 18586072
4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide
CID 41319706
N'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide
CID 43953418
4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
CID 41320140

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide (CID 41151675) is 3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide is O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc2c(Cl)ccc(Cl)c2s1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is AIWAQAQCEHXZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N2O3S2/c17-9-1-3-10(4-2-9)26(23,24)8-7-13(22)20-16-21-14-11(18)5-6-12(19)15(14)25-16/h1-6H,7-8H2,(H,20,21,22).
What are the key properties of 3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide?
3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 449.77 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 41151675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).