4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

C17H24N2O6S2 — CID 100740605

IUPAC4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCS(=O)(=O)[C@@H]1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)C1
InChIInChI=1S/C17H24N2O6S2/c1-26(21,22)16-8-9-19(12-16)17(20)13-4-6-15(7-5-13)27(23,24)18-11-14-3-2-10-25-14/h4-7,14,16,18H,2-3,8-12H2,1H3/t14-,16-/m1/s1
InChIKeyXJOKCOAQYKEWNK-GDBMZVCRSA-N
MW416.52 g/mol
LogP0.40
Rot. Bonds6

About 4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 100740605) has the molecular formula C17H24N2O6S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID100740605
Molecular FormulaC17H24N2O6S2
Molecular Weight416.52 g/mol
Exact Mass416.11
IUPAC Name4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCS(=O)(=O)[C@@H]1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)C1
InChIInChI=1S/C17H24N2O6S2/c1-26(21,22)16-8-9-19(12-16)17(20)13-4-6-15(7-5-13)27(23,24)18-11-14-3-2-10-25-14/h4-7,14,16,18H,2-3,8-12H2,1H3/t14-,16-/m1/s1
InChIKeyXJOKCOAQYKEWNK-GDBMZVCRSA-N
XLogP0.40
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide with MolForge

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Related Compounds

1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid
CID 45341313
4-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119517490
4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55347391
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2948676
4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 120570714
4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43042178
4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 71889427
4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 166196809
4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 40939133
propan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43056423

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (CID 100740605) is 4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is CS(=O)(=O)[C@@H]1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)C1.
What is the InChIKey of 4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is XJOKCOAQYKEWNK-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H24N2O6S2/c1-26(21,22)16-8-9-19(12-16)17(20)13-4-6-15(7-5-13)27(23,24)18-11-14-3-2-10-25-14/h4-7,14,16,18H,2-3,8-12H2,1H3/t14-,16-/m1/s1.
What are the key properties of 4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 416.52 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 100740605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).