5-chloro-2-methyl-N-[2-(3-methylphenyl)sulfanylethyl]-N-propyl-1-benzothiophene-3-sulfonamide

C21H24ClNO2S3 — CID 141094623

IUPAC5-chloro-2-methyl-N-[2-(3-methylphenyl)sulfanylethyl]-N-propyl-1-benzothiophene-3-sulfonamide
SMILESCCCN(CCSc1cccc(C)c1)S(=O)(=O)c1c(C)sc2ccc(Cl)cc12
InChIInChI=1S/C21H24ClNO2S3/c1-4-10-23(11-12-26-18-7-5-6-15(2)13-18)28(24,25)21-16(3)27-20-9-8-17(22)14-19(20)21/h5-9,13-14H,4,10-12H2,1-3H3
InChIKeyJOMUBLYHGVIHJP-UHFFFAOYSA-N
MW454.08 g/mol
LogP6.36
Rot. Bonds8

About 5-chloro-2-methyl-N-[2-(3-methylphenyl)sulfanylethyl]-N-propyl-1-benzothiophene-3-sulfonamide

5-chloro-2-methyl-N-[2-(3-methylphenyl)sulfanylethyl]-N-propyl-1-benzothiophene-3-sulfonamide (PubChem CID 141094623) has the molecular formula C21H24ClNO2S3 and a molecular weight of 454.08 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[2-(3-methylphenyl)sulfanylethyl]-N-propyl-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-2-methyl-N-[2-(3-methylphenyl)sulfanylethyl]-N-propyl-1-benzothiophene-3-sulfonamide
PubChem CID141094623
Molecular FormulaC21H24ClNO2S3
Molecular Weight454.08 g/mol
Exact Mass453.07
IUPAC Name5-chloro-2-methyl-N-[2-(3-methylphenyl)sulfanylethyl]-N-propyl-1-benzothiophene-3-sulfonamide
SMILESCCCN(CCSc1cccc(C)c1)S(=O)(=O)c1c(C)sc2ccc(Cl)cc12
InChIInChI=1S/C21H24ClNO2S3/c1-4-10-23(11-12-26-18-7-5-6-15(2)13-18)28(24,25)21-16(3)27-20-9-8-17(22)14-19(20)21/h5-9,13-14H,4,10-12H2,1-3H3
InChIKeyJOMUBLYHGVIHJP-UHFFFAOYSA-N
XLogP6.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.08
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-chloro-2-methyl-N-[2-(3-methylphenyl)sulfanylethyl]-N-propyl-1-benzothiophene-3-sulfonamide with MolForge

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Related Compounds

2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid
CID 58713312
2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]-2-(1,1-difluoroethyl)phenoxy]acetic acid
CID 162579901
5-chloro-2-methyl-1-benzothiophene-3-sulfonamide
CID 150846661
5-chloro-N-(2-hydroxypropyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713277
N-(2-bromobutyl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713396
N-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713165
3,5-dichloro-2-methyl-1-benzothiophene
CID 59511137
5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide
CID 86608155
4-bromo-2,6-dichloro-N,N-dipropylbenzenesulfonamide
CID 60639771
N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-sulfonamide
CID 68743674
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
CID 79327094
N-(2-amino-1-cyclopropylethyl)-5-chloro-2-methyl-1-benzothiophene-3-sulfonamide
CID 119986735

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[2-(3-methylphenyl)sulfanylethyl]-N-propyl-1-benzothiophene-3-sulfonamide?
The IUPAC name of 5-chloro-2-methyl-N-[2-(3-methylphenyl)sulfanylethyl]-N-propyl-1-benzothiophene-3-sulfonamide (CID 141094623) is 5-chloro-2-methyl-N-[2-(3-methylphenyl)sulfanylethyl]-N-propyl-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for 5-chloro-2-methyl-N-[2-(3-methylphenyl)sulfanylethyl]-N-propyl-1-benzothiophene-3-sulfonamide?
The canonical SMILES for 5-chloro-2-methyl-N-[2-(3-methylphenyl)sulfanylethyl]-N-propyl-1-benzothiophene-3-sulfonamide is CCCN(CCSc1cccc(C)c1)S(=O)(=O)c1c(C)sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-2-methyl-N-[2-(3-methylphenyl)sulfanylethyl]-N-propyl-1-benzothiophene-3-sulfonamide?
The InChIKey is JOMUBLYHGVIHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO2S3/c1-4-10-23(11-12-26-18-7-5-6-15(2)13-18)28(24,25)21-16(3)27-20-9-8-17(22)14-19(20)21/h5-9,13-14H,4,10-12H2,1-3H3.
What are the key properties of 5-chloro-2-methyl-N-[2-(3-methylphenyl)sulfanylethyl]-N-propyl-1-benzothiophene-3-sulfonamide?
5-chloro-2-methyl-N-[2-(3-methylphenyl)sulfanylethyl]-N-propyl-1-benzothiophene-3-sulfonamide has a molecular weight of 454.08 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[2-(3-methylphenyl)sulfanylethyl]-N-propyl-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 141094623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).