N-[(3S,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-N,4-dimethylbenzenesulfonamide

C14H19NO4S — CID 139254666

IUPACN-[(3S,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C2OC(=O)[C@H](C)[C@@H]2C)cc1
InChIInChI=1S/C14H19NO4S/c1-9-5-7-12(8-6-9)20(17,18)15(4)13-10(2)11(3)14(16)19-13/h5-8,10-11,13H,1-4H3/t10-,11+,13?/m0/s1
InChIKeyWJNRFJJWOUFUGF-VUDPYIQVSA-N
MW297.38 g/mol
LogP1.77
Rot. Bonds3

About N-[(3S,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-N,4-dimethylbenzenesulfonamide

N-[(3S,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-N,4-dimethylbenzenesulfonamide (PubChem CID 139254666) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-[(3S,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-N,4-dimethylbenzenesulfonamide
PubChem CID139254666
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC NameN-[(3S,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C2OC(=O)[C@H](C)[C@@H]2C)cc1
InChIInChI=1S/C14H19NO4S/c1-9-5-7-12(8-6-9)20(17,18)15(4)13-10(2)11(3)14(16)19-13/h5-8,10-11,13H,1-4H3/t10-,11+,13?/m0/s1
InChIKeyWJNRFJJWOUFUGF-VUDPYIQVSA-N
XLogP1.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 818681
Ethyl 1-(phenylsulfonyl)piperidine-4-carboxylate
CID 257103
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-azetanecarboxylate
CID 3725526
Ethyl 1-[(3,4-dimethylphenyl)sulfonyl]piperidine-4-carboxylate
CID 1090993
Ethyl 1-[(4-ethylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 593546
Ethyl 1-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-4-piperidinecarboxylate
CID 1254423
2-Pyrrolidinone, 5-ethoxy-1-((4-methylphenyl)sulfonyl)-
CID 3086694
2-Pyrrolidinone, 1-((1,1'-biphenyl)-4-ylsulfonyl)-5-ethoxy-
CID 3086712
2-Pyrrolidinone, 5-ethoxy-1-((4-(trifluoromethyl)phenyl)sulfonyl)-
CID 3086714
Ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 3861154
3-Fluoro-N,4-dimethyl-N-[(oxolan-3-YL)methyl]benzene-1-sulfonamide
CID 71977813
N-[(Oxolan-3-YL)methyl]-4-(propan-2-YL)-N-propylbenzene-1-sulfonamide
CID 91905710

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(3S,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-N,4-dimethylbenzenesulfonamide (CID 139254666) is N-[(3S,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(3S,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(3S,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C2OC(=O)[C@H](C)[C@@H]2C)cc1.
What is the InChIKey of N-[(3S,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is WJNRFJJWOUFUGF-VUDPYIQVSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-9-5-7-12(8-6-9)20(17,18)15(4)13-10(2)11(3)14(16)19-13/h5-8,10-11,13H,1-4H3/t10-,11+,13?/m0/s1.
What are the key properties of N-[(3S,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-N,4-dimethylbenzenesulfonamide?
N-[(3S,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 297.38 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 139254666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).