4-methyl-N-[(3R,4R)-1-oxaspiro[2.5]octan-4-yl]benzenesulfonamide

C14H19NO3S — CID 11845877

IUPAC4-methyl-N-[(3R,4R)-1-oxaspiro[2.5]octan-4-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@]23CO3)cc1
InChIInChI=1S/C14H19NO3S/c1-11-5-7-12(8-6-11)19(16,17)15-13-4-2-3-9-14(13)10-18-14/h5-8,13,15H,2-4,9-10H2,1H3/t13-,14+/m1/s1
InChIKeyAZIVMZRWHYWUPV-KGLIPLIRSA-N
MW281.38 g/mol
LogP1.98
Rot. Bonds3

About 4-methyl-N-[(3R,4R)-1-oxaspiro[2.5]octan-4-yl]benzenesulfonamide

4-methyl-N-[(3R,4R)-1-oxaspiro[2.5]octan-4-yl]benzenesulfonamide (PubChem CID 11845877) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-methyl-N-[(3R,4R)-1-oxaspiro[2.5]octan-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(3R,4R)-1-oxaspiro[2.5]octan-4-yl]benzenesulfonamide
PubChem CID11845877
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name4-methyl-N-[(3R,4R)-1-oxaspiro[2.5]octan-4-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@]23CO3)cc1
InChIInChI=1S/C14H19NO3S/c1-11-5-7-12(8-6-11)19(16,17)15-13-4-2-3-9-14(13)10-18-14/h5-8,13,15H,2-4,9-10H2,1H3/t13-,14+/m1/s1
InChIKeyAZIVMZRWHYWUPV-KGLIPLIRSA-N
XLogP1.98
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(6S,11S)-5-oxospiro[5.5]undecan-11-yl]benzenesulfonamide
CID 15529692
4-methyl-N-[(1S,2S)-2-methyl-2-propanoylcyclohexyl]benzenesulfonamide
CID 134926580
N-[(1S,2S)-2-ethyl-2-propanoylcyclohexyl]-4-methylbenzenesulfonamide
CID 134984235
N-(2-fluorocyclohexyl)-4-methylbenzenesulfonamide
CID 85434978
N-[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]-4-methylbenzenesulfonamide
CID 102363883
4-methyl-N-[(1R,2R)-2-(4-methylphenyl)sulfonylcyclohexyl]benzenesulfonamide
CID 25015867
1-(1,5-dioxaspiro[5.5]undecan-11-yl)-3-(4-methylphenyl)sulfonylurea
CID 134115577
N-[(1S,2S)-2-formyl-2-phenylcyclopentyl]-4-methylbenzenesulfonamide
CID 15529713
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide
CID 25140124
N-(2,2-dimethylcyclohexyl)-4-ethenylbenzenesulfonamide
CID 59891712

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3R,4R)-1-oxaspiro[2.5]octan-4-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(3R,4R)-1-oxaspiro[2.5]octan-4-yl]benzenesulfonamide (CID 11845877) is 4-methyl-N-[(3R,4R)-1-oxaspiro[2.5]octan-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(3R,4R)-1-oxaspiro[2.5]octan-4-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(3R,4R)-1-oxaspiro[2.5]octan-4-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@]23CO3)cc1.
What is the InChIKey of 4-methyl-N-[(3R,4R)-1-oxaspiro[2.5]octan-4-yl]benzenesulfonamide?
The InChIKey is AZIVMZRWHYWUPV-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11-5-7-12(8-6-11)19(16,17)15-13-4-2-3-9-14(13)10-18-14/h5-8,13,15H,2-4,9-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of 4-methyl-N-[(3R,4R)-1-oxaspiro[2.5]octan-4-yl]benzenesulfonamide?
4-methyl-N-[(3R,4R)-1-oxaspiro[2.5]octan-4-yl]benzenesulfonamide has a molecular weight of 281.38 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3R,4R)-1-oxaspiro[2.5]octan-4-yl]benzenesulfonamide is sourced from PubChem (CID 11845877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).