N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide

C14H22N2O3S — CID 5289452

IUPACN-[(3S)-7-amino-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide
SMILESCC(=O)[C@H](CCCCN)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22N2O3S/c1-11-6-8-13(9-7-11)20(18,19)16-14(12(2)17)5-3-4-10-15/h6-9,14,16H,3-5,10,15H2,1-2H3/t14-/m0/s1
InChIKeyKARUWQQASOADOA-AWEZNQCLSA-N
MW298.41 g/mol
LogP1.36
Rot. Bonds8

About N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide

N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 5289452) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-7-amino-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide
PubChem CID5289452
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC NameN-[(3S)-7-amino-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide
SMILESCC(=O)[C@H](CCCCN)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22N2O3S/c1-11-6-8-13(9-7-11)20(18,19)16-14(12(2)17)5-3-4-10-15/h6-9,14,16H,3-5,10,15H2,1-2H3/t14-/m0/s1
InChIKeyKARUWQQASOADOA-AWEZNQCLSA-N
XLogP1.36
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide (CID 5289452) is N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide is CC(=O)[C@H](CCCCN)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is KARUWQQASOADOA-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-11-6-8-13(9-7-11)20(18,19)16-14(12(2)17)5-3-4-10-15/h6-9,14,16H,3-5,10,15H2,1-2H3/t14-/m0/s1.
What are the key properties of N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide?
N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 298.41 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 5289452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).