N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

C19H20Cl2N2O3S3 — CID 100729659

IUPACN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCC(C)n1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccc(Cl)cc3Cl)ccc21
InChIInChI=1S/C19H20Cl2N2O3S3/c1-12(2)23-17-6-5-15(10-18(17)28-19(23)24)29(25,26)22-7-8-27-11-13-3-4-14(20)9-16(13)21/h3-6,9-10,12,22H,7-8,11H2,1-2H3
InChIKeyFPANZICCIAXCPS-UHFFFAOYSA-N
MW491.49 g/mol
LogP5.16
Rot. Bonds8

About N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100729659) has the molecular formula C19H20Cl2N2O3S3 and a molecular weight of 491.49 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
PubChem CID100729659
Molecular FormulaC19H20Cl2N2O3S3
Molecular Weight491.49 g/mol
Exact Mass490.00
IUPAC NameN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCC(C)n1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccc(Cl)cc3Cl)ccc21
InChIInChI=1S/C19H20Cl2N2O3S3/c1-12(2)23-17-6-5-15(10-18(17)28-19(23)24)29(25,26)22-7-8-27-11-13-3-4-14(20)9-16(13)21/h3-6,9-10,12,22H,7-8,11H2,1-2H3
InChIKeyFPANZICCIAXCPS-UHFFFAOYSA-N
XLogP5.16
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729347
2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100730787
3-[(4-chlorophenyl)methyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100751988
3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100754404
N-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733501
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100732919
N-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100717919
2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide
CID 100729456
N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729148
N-(3,5-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728193
N-(2,6-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728183
2-oxo-N-(1-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 133207567

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (CID 100729659) is N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is CC(C)n1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccc(Cl)cc3Cl)ccc21.
What is the InChIKey of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is FPANZICCIAXCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3S3/c1-12(2)23-17-6-5-15(10-18(17)28-19(23)24)29(25,26)22-7-8-27-11-13-3-4-14(20)9-16(13)21/h3-6,9-10,12,22H,7-8,11H2,1-2H3.
What are the key properties of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 491.49 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100729659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).