2-(benzenesulfonamido)ethylsulfinyl 2-phenoxybutanoate

C18H21NO6S2 — CID 67586390

IUPAC2-(benzenesulfonamido)ethylsulfinyl 2-phenoxybutanoate
SMILESCCC(Oc1ccccc1)C(=O)OS(=O)CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21NO6S2/c1-2-17(24-15-9-5-3-6-10-15)18(20)25-26(21)14-13-19-27(22,23)16-11-7-4-8-12-16/h3-12,17,19H,2,13-14H2,1H3
InChIKeyRMCJXYUDQFFCJA-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.03
Rot. Bonds10

About 2-(benzenesulfonamido)ethylsulfinyl 2-phenoxybutanoate

2-(benzenesulfonamido)ethylsulfinyl 2-phenoxybutanoate (PubChem CID 67586390) has the molecular formula C18H21NO6S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-(benzenesulfonamido)ethylsulfinyl 2-phenoxybutanoate.

Molecular Properties

Compound Name2-(benzenesulfonamido)ethylsulfinyl 2-phenoxybutanoate
PubChem CID67586390
Molecular FormulaC18H21NO6S2
Molecular Weight411.50 g/mol
Exact Mass411.08
IUPAC Name2-(benzenesulfonamido)ethylsulfinyl 2-phenoxybutanoate
SMILESCCC(Oc1ccccc1)C(=O)OS(=O)CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21NO6S2/c1-2-17(24-15-9-5-3-6-10-15)18(20)25-26(21)14-13-19-27(22,23)16-11-7-4-8-12-16/h3-12,17,19H,2,13-14H2,1H3
InChIKeyRMCJXYUDQFFCJA-UHFFFAOYSA-N
XLogP2.03
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(butylsulfamoyl)phenyl]-2-phenoxybutanamide
CID 2947116
3-(benzenesulfonamido)-2-phenoxypropanoic acid
CID 21178348
N-[4-(hexylsulfamoyl)phenyl]-2-phenoxybutanamide
CID 5067707
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308794
(2S)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308795
(2R)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308793
2-amino-N-[2-(benzenesulfonamido)ethyl]-3-methylpentanamide
CID 119704272
N-[2-(benzenesulfonamido)ethyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 108572799
(2R)-2-phenoxy-N-[4-[[(2S)-2-phenoxybutanoyl]amino]butyl]butanamide
CID 7449151
2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide
CID 3440313
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2R)-2-phenoxybutanoate
CID 7229828
ethyl 4-(methanesulfonamido)-2-phenoxybutanoate
CID 57267762

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)ethylsulfinyl 2-phenoxybutanoate?
The IUPAC name of 2-(benzenesulfonamido)ethylsulfinyl 2-phenoxybutanoate (CID 67586390) is 2-(benzenesulfonamido)ethylsulfinyl 2-phenoxybutanoate.
What is the SMILES notation for 2-(benzenesulfonamido)ethylsulfinyl 2-phenoxybutanoate?
The canonical SMILES for 2-(benzenesulfonamido)ethylsulfinyl 2-phenoxybutanoate is CCC(Oc1ccccc1)C(=O)OS(=O)CCNS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonamido)ethylsulfinyl 2-phenoxybutanoate?
The InChIKey is RMCJXYUDQFFCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S2/c1-2-17(24-15-9-5-3-6-10-15)18(20)25-26(21)14-13-19-27(22,23)16-11-7-4-8-12-16/h3-12,17,19H,2,13-14H2,1H3.
What are the key properties of 2-(benzenesulfonamido)ethylsulfinyl 2-phenoxybutanoate?
2-(benzenesulfonamido)ethylsulfinyl 2-phenoxybutanoate has a molecular weight of 411.50 g/mol, XLogP of 2.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)ethylsulfinyl 2-phenoxybutanoate is sourced from PubChem (CID 67586390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).