3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide

C17H21NO5S3 — CID 39982805

IUPAC3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H]2CCCO2)c1
InChIInChI=1S/C17H21NO5S3/c1-25(19,20)16-7-2-8-17(11-16)26(21,22)18(12-14-5-3-9-23-14)13-15-6-4-10-24-15/h2,4,6-8,10-11,14H,3,5,9,12-13H2,1H3/t14-/m0/s1
InChIKeyGXALCVDHVAXJQC-AWEZNQCLSA-N
MW415.56 g/mol
LogP2.52
Rot. Bonds7

About 3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide

3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 39982805) has the molecular formula C17H21NO5S3 and a molecular weight of 415.56 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID39982805
Molecular FormulaC17H21NO5S3
Molecular Weight415.56 g/mol
Exact Mass415.06
IUPAC Name3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H]2CCCO2)c1
InChIInChI=1S/C17H21NO5S3/c1-25(19,20)16-7-2-8-17(11-16)26(21,22)18(12-14-5-3-9-23-14)13-15-6-4-10-24-15/h2,4,6-8,10-11,14H,3,5,9,12-13H2,1H3/t14-/m0/s1
InChIKeyGXALCVDHVAXJQC-AWEZNQCLSA-N
XLogP2.52
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 112823045
3-fluoro-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 46458741
N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 60681211
4-ethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 55386619
1-N-cyclohexyl-1-N-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 6551564
4-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate
CID 6971383
4-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1154153
2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)chromene-6-sulfonamide
CID 39982795
2-bromo-4,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 17429230
5-chloro-1-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazole-4-sulfonamide
CID 42955157
[2-(3-methylsulfonylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 8926216
3-cyano-N-ethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 94198707

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 39982805) is 3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is CS(=O)(=O)c1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H]2CCCO2)c1.
What is the InChIKey of 3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is GXALCVDHVAXJQC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21NO5S3/c1-25(19,20)16-7-2-8-17(11-16)26(21,22)18(12-14-5-3-9-23-14)13-15-6-4-10-24-15/h2,4,6-8,10-11,14H,3,5,9,12-13H2,1H3/t14-/m0/s1.
What are the key properties of 3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 415.56 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 39982805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).