N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]ethanesulfonamide

C13H17NO3S2 — CID 99980295

IUPACN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@](C)(O)c1cc2ccccc2s1
InChIInChI=1S/C13H17NO3S2/c1-3-19(16,17)14-9-13(2,15)12-8-10-6-4-5-7-11(10)18-12/h4-8,14-15H,3,9H2,1-2H3/t13-/m0/s1
InChIKeyCAMWKOMREKFFFV-ZDUSSCGKSA-N
MW299.42 g/mol
LogP2.05
Rot. Bonds5

About N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]ethanesulfonamide

N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]ethanesulfonamide (PubChem CID 99980295) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]ethanesulfonamide
PubChem CID99980295
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC NameN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@](C)(O)c1cc2ccccc2s1
InChIInChI=1S/C13H17NO3S2/c1-3-19(16,17)14-9-13(2,15)12-8-10-6-4-5-7-11(10)18-12/h4-8,14-15H,3,9H2,1-2H3/t13-/m0/s1
InChIKeyCAMWKOMREKFFFV-ZDUSSCGKSA-N
XLogP2.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]methanesulfonamide
CID 99980288
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-fluorobenzenesulfonamide
CID 86264004
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-fluorobenzenesulfonamide
CID 99980328
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]acetamide
CID 99979783
N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 99980522
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 86264013
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 86264022
2-(1-benzothiophen-2-yl)-4-methylhexan-2-ol
CID 114910768
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]cyclopropanecarboxamide
CID 99979795
1-(1-benzothiophen-2-yl)-1-bromoethanol
CID 150482026
2-(1-benzothiophen-2-yl)-1-ethoxypropan-2-ol
CID 114910761
N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-naphthalen-1-ylacetamide
CID 99980052

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]ethanesulfonamide?
The IUPAC name of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]ethanesulfonamide (CID 99980295) is N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]ethanesulfonamide.
What is the SMILES notation for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]ethanesulfonamide?
The canonical SMILES for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]ethanesulfonamide is CCS(=O)(=O)NC[C@](C)(O)c1cc2ccccc2s1.
What is the InChIKey of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]ethanesulfonamide?
The InChIKey is CAMWKOMREKFFFV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-3-19(16,17)14-9-13(2,15)12-8-10-6-4-5-7-11(10)18-12/h4-8,14-15H,3,9H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]ethanesulfonamide?
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]ethanesulfonamide has a molecular weight of 299.42 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]ethanesulfonamide is sourced from PubChem (CID 99980295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).