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

C14H19NO3S2 — CID 80527077

IUPAC3-acetyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCC2(C)CCCS2)c1
InChIInChI=1S/C14H19NO3S2/c1-11(16)12-5-3-6-13(9-12)20(17,18)15-10-14(2)7-4-8-19-14/h3,5-6,9,15H,4,7-8,10H2,1-2H3
InChIKeyCMXQSYHOMBLTQB-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.45
Rot. Bonds5

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

3-acetyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide (PubChem CID 80527077) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 3-acetyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
PubChem CID80527077
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name3-acetyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCC2(C)CCCS2)c1
InChIInChI=1S/C14H19NO3S2/c1-11(16)12-5-3-6-13(9-12)20(17,18)15-10-14(2)7-4-8-19-14/h3,5-6,9,15H,4,7-8,10H2,1-2H3
InChIKeyCMXQSYHOMBLTQB-UHFFFAOYSA-N
XLogP2.45
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106073676
3-acetyl-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 65109388
3-(1-aminopropyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80743494
4-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80742757
3-acetyl-N-[(1-cyclopropylcyclopropyl)methyl]benzenesulfonamide
CID 103838022
4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 80736830
3-acetyl-N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]benzenesulfonamide
CID 90499105
3-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106073765
3-acetyl-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43420736
3-acetyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 78774480
3-acetyl-N-(2-amino-2-ethylbutyl)benzenesulfonamide
CID 84591289
3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
CID 124592899

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide (CID 80527077) is 3-acetyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)NCC2(C)CCCS2)c1.
What is the InChIKey of 3-acetyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The InChIKey is CMXQSYHOMBLTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-11(16)12-5-3-6-13(9-12)20(17,18)15-10-14(2)7-4-8-19-14/h3,5-6,9,15H,4,7-8,10H2,1-2H3.
What are the key properties of 3-acetyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
3-acetyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide has a molecular weight of 313.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 80527077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).