3-(1-hydroxyethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide

C14H21NO3S2 — CID 80743981

IUPAC3-(1-hydroxyethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
SMILESCC(O)c1cccc(S(=O)(=O)NCC2(C)CCCS2)c1
InChIInChI=1S/C14H21NO3S2/c1-11(16)12-5-3-6-13(9-12)20(17,18)15-10-14(2)7-4-8-19-14/h3,5-6,9,11,15-16H,4,7-8,10H2,1-2H3
InChIKeyFABLZLYRAMTOLK-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.30
Rot. Bonds5

About 3-(1-hydroxyethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide

3-(1-hydroxyethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide (PubChem CID 80743981) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
PubChem CID80743981
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Name3-(1-hydroxyethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
SMILESCC(O)c1cccc(S(=O)(=O)NCC2(C)CCCS2)c1
InChIInChI=1S/C14H21NO3S2/c1-11(16)12-5-3-6-13(9-12)20(17,18)15-10-14(2)7-4-8-19-14/h3,5-6,9,11,15-16H,4,7-8,10H2,1-2H3
InChIKeyFABLZLYRAMTOLK-UHFFFAOYSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-aminopropyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80743494
3-acetyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80527077
3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106073676
4-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80742757
4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 80736830
3-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106073765
3-(1-hydroxyethyl)-N-pentylbenzenesulfonamide
CID 43507340
3-(1-hydroxyethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106341917
2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80726242
3-(1-hydroxyethyl)-N-(4-iodophenyl)benzenesulfonamide
CID 43507196
3-(1-hydroxyethyl)-N-thiophen-3-ylbenzenesulfonamide
CID 66354403
3-(1-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 62057681

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-(1-hydroxyethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide (CID 80743981) is 3-(1-hydroxyethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(1-hydroxyethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-(1-hydroxyethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide is CC(O)c1cccc(S(=O)(=O)NCC2(C)CCCS2)c1.
What is the InChIKey of 3-(1-hydroxyethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The InChIKey is FABLZLYRAMTOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-11(16)12-5-3-6-13(9-12)20(17,18)15-10-14(2)7-4-8-19-14/h3,5-6,9,11,15-16H,4,7-8,10H2,1-2H3.
What are the key properties of 3-(1-hydroxyethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
3-(1-hydroxyethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide has a molecular weight of 315.46 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 80743981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).