N-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide

C17H17ClN2O2S3 — CID 142682318

IUPACN-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
SMILESCCSc1nc2ccc(S(=O)(=O)NCCc3cccc(Cl)c3)cc2s1
InChIInChI=1S/C17H17ClN2O2S3/c1-2-23-17-20-15-7-6-14(11-16(15)24-17)25(21,22)19-9-8-12-4-3-5-13(18)10-12/h3-7,10-11,19H,2,8-9H2,1H3
InChIKeyJDBJDRHVNUTELP-UHFFFAOYSA-N
MW412.99 g/mol
LogP4.58
Rot. Bonds7

About N-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide

N-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 142682318) has the molecular formula C17H17ClN2O2S3 and a molecular weight of 412.99 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
PubChem CID142682318
Molecular FormulaC17H17ClN2O2S3
Molecular Weight412.99 g/mol
Exact Mass412.01
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
SMILESCCSc1nc2ccc(S(=O)(=O)NCCc3cccc(Cl)c3)cc2s1
InChIInChI=1S/C17H17ClN2O2S3/c1-2-23-17-20-15-7-6-14(11-16(15)24-17)25(21,22)19-9-8-12-4-3-5-13(18)10-12/h3-7,10-11,19H,2,8-9H2,1H3
InChIKeyJDBJDRHVNUTELP-UHFFFAOYSA-N
XLogP4.58
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.99
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylsulfanyl-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 142682264
2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 142682317
2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide
CID 142682349
N-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682262
2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682315
2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 142682269
N-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 141031818
N-cyclohexyl-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682357
N-[2-(3-chlorophenyl)ethyl]-4-fluorobenzenesulfonamide
CID 897615
3-[2-[(3-chlorophenyl)sulfonylamino]ethyl]benzoic acid
CID 174539221
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 50840019
3-amino-4-bromo-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide
CID 115328936

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide (CID 142682318) is N-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide is CCSc1nc2ccc(S(=O)(=O)NCCc3cccc(Cl)c3)cc2s1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is JDBJDRHVNUTELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S3/c1-2-23-17-20-15-7-6-14(11-16(15)24-17)25(21,22)19-9-8-12-4-3-5-13(18)10-12/h3-7,10-11,19H,2,8-9H2,1H3.
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide?
N-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 412.99 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 142682318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).