5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide

C20H22ClNO3S2 — CID 86608155

IUPAC5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)N(CCO)CCCc2ccccc2)sc2ccc(Cl)cc12
InChIInChI=1S/C20H22ClNO3S2/c1-15-18-14-17(21)9-10-19(18)26-20(15)27(24,25)22(12-13-23)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,23H,5,8,11-13H2,1H3
InChIKeyZBRXXJLZZRAJPO-UHFFFAOYSA-N
MW423.99 g/mol
LogP4.48
Rot. Bonds8

About 5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide

5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide (PubChem CID 86608155) has the molecular formula C20H22ClNO3S2 and a molecular weight of 423.99 g/mol. Its IUPAC name is 5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide
PubChem CID86608155
Molecular FormulaC20H22ClNO3S2
Molecular Weight423.99 g/mol
Exact Mass423.07
IUPAC Name5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)N(CCO)CCCc2ccccc2)sc2ccc(Cl)cc12
InChIInChI=1S/C20H22ClNO3S2/c1-15-18-14-17(21)9-10-19(18)26-20(15)27(24,25)22(12-13-23)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,23H,5,8,11-13H2,1H3
InChIKeyZBRXXJLZZRAJPO-UHFFFAOYSA-N
XLogP4.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethanol, 2-(benzyl((5-chlorobenzo(b)thien-3-yl)methyl)amino)-, hydrochloride
CID 204548
1-[(5-Chloro-1-benzothiophen-2-yl)sulfonyl]-4-methoxypiperidine
CID 71975656
5-chloro-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-benzothiophene-3-sulfonamide
CID 132374671
N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
CID 58713200
6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713233
1-[(5-Chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-[2-(4-fluorophenyl)ethyl]piperazine
CID 69964526
5-chloro-N-(2-hydroxypropyl)-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
CID 86761052
2-[Benzyl-[(5-chloro-1-benzothiophen-3-yl)methyl]amino]ethanol
CID 204549
(3R,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-fluoropyrrolidin-3-ol
CID 131938314
5-chloro-N-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 10151229
N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-thiophen-2-yl-1-benzothiophene-2-sulfonamide
CID 23654698
N-benzyl-5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23654700

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide (CID 86608155) is 5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)N(CCO)CCCc2ccccc2)sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide?
The InChIKey is ZBRXXJLZZRAJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S2/c1-15-18-14-17(21)9-10-19(18)26-20(15)27(24,25)22(12-13-23)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,23H,5,8,11-13H2,1H3.
What are the key properties of 5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide?
5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide has a molecular weight of 423.99 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 86608155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).