4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide

C12H17NO3S2 — CID 2225767

IUPAC4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C12H17NO3S2/c1-17-11-4-6-12(7-5-11)18(14,15)13-9-10-3-2-8-16-10/h4-7,10,13H,2-3,8-9H2,1H3/t10-/m0/s1
InChIKeyFXHXBLZEASVMSY-JTQLQIEISA-N
MW287.41 g/mol
LogP1.87
Rot. Bonds5

About 4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide

4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 2225767) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID2225767
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C12H17NO3S2/c1-17-11-4-6-12(7-5-11)18(14,15)13-9-10-3-2-8-16-10/h4-7,10,13H,2-3,8-9H2,1H3/t10-/m0/s1
InChIKeyFXHXBLZEASVMSY-JTQLQIEISA-N
XLogP1.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 836688
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 25040936
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2939658
4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 25041317
4-butyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19682480
4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43662744
4-(benzenesulfonamido)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1025633
4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1460149
4-(oxan-4-ylmethylsulfonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 130460889

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide (CID 2225767) is 4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide is CSc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of 4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is FXHXBLZEASVMSY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-17-11-4-6-12(7-5-11)18(14,15)13-9-10-3-2-8-16-10/h4-7,10,13H,2-3,8-9H2,1H3/t10-/m0/s1.
What are the key properties of 4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 287.41 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 2225767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).