4-methyl-N-[(3S)-1-oxoheptan-3-yl]benzenesulfonamide

C14H21NO3S — CID 44574979

IUPAC4-methyl-N-[(3S)-1-oxoheptan-3-yl]benzenesulfonamide
SMILESCCCC[C@@H](CC=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO3S/c1-3-4-5-13(10-11-16)15-19(17,18)14-8-6-12(2)7-9-14/h6-9,11,13,15H,3-5,10H2,1-2H3/t13-/m0/s1
InChIKeyMAZUCRDTBHYJTR-ZDUSSCGKSA-N
MW283.39 g/mol
LogP2.42
Rot. Bonds8

About 4-methyl-N-[(3S)-1-oxoheptan-3-yl]benzenesulfonamide

4-methyl-N-[(3S)-1-oxoheptan-3-yl]benzenesulfonamide (PubChem CID 44574979) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-methyl-N-[(3S)-1-oxoheptan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(3S)-1-oxoheptan-3-yl]benzenesulfonamide
PubChem CID44574979
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-methyl-N-[(3S)-1-oxoheptan-3-yl]benzenesulfonamide
SMILESCCCC[C@@H](CC=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO3S/c1-3-4-5-13(10-11-16)15-19(17,18)14-8-6-12(2)7-9-14/h6-9,11,13,15H,3-5,10H2,1-2H3/t13-/m0/s1
InChIKeyMAZUCRDTBHYJTR-ZDUSSCGKSA-N
XLogP2.42
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3S)-1-oxoheptan-3-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(3S)-1-oxoheptan-3-yl]benzenesulfonamide (CID 44574979) is 4-methyl-N-[(3S)-1-oxoheptan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(3S)-1-oxoheptan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(3S)-1-oxoheptan-3-yl]benzenesulfonamide is CCCC[C@@H](CC=O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(3S)-1-oxoheptan-3-yl]benzenesulfonamide?
The InChIKey is MAZUCRDTBHYJTR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-3-4-5-13(10-11-16)15-19(17,18)14-8-6-12(2)7-9-14/h6-9,11,13,15H,3-5,10H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-methyl-N-[(3S)-1-oxoheptan-3-yl]benzenesulfonamide?
4-methyl-N-[(3S)-1-oxoheptan-3-yl]benzenesulfonamide has a molecular weight of 283.39 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3S)-1-oxoheptan-3-yl]benzenesulfonamide is sourced from PubChem (CID 44574979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).