N-hexyl-2-methylpentane-3-sulfonamide

C12H27NO2S — CID 21426679

IUPACN-hexyl-2-methylpentane-3-sulfonamide
SMILESCCCCCCNS(=O)(=O)C(CC)C(C)C
InChIInChI=1S/C12H27NO2S/c1-5-7-8-9-10-13-16(14,15)12(6-2)11(3)4/h11-13H,5-10H2,1-4H3
InChIKeyQWNJOYRQGNMKTA-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.92
Rot. Bonds9

About N-hexyl-2-methylpentane-3-sulfonamide

N-hexyl-2-methylpentane-3-sulfonamide (PubChem CID 21426679) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is N-hexyl-2-methylpentane-3-sulfonamide.

Molecular Properties

Compound NameN-hexyl-2-methylpentane-3-sulfonamide
PubChem CID21426679
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC NameN-hexyl-2-methylpentane-3-sulfonamide
SMILESCCCCCCNS(=O)(=O)C(CC)C(C)C
InChIInChI=1S/C12H27NO2S/c1-5-7-8-9-10-13-16(14,15)12(6-2)11(3)4/h11-13H,5-10H2,1-4H3
InChIKeyQWNJOYRQGNMKTA-UHFFFAOYSA-N
XLogP2.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-hexyl-2-methylpentane-3-sulfonamide?
The IUPAC name of N-hexyl-2-methylpentane-3-sulfonamide (CID 21426679) is N-hexyl-2-methylpentane-3-sulfonamide.
What is the SMILES notation for N-hexyl-2-methylpentane-3-sulfonamide?
The canonical SMILES for N-hexyl-2-methylpentane-3-sulfonamide is CCCCCCNS(=O)(=O)C(CC)C(C)C.
What is the InChIKey of N-hexyl-2-methylpentane-3-sulfonamide?
The InChIKey is QWNJOYRQGNMKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-5-7-8-9-10-13-16(14,15)12(6-2)11(3)4/h11-13H,5-10H2,1-4H3.
What are the key properties of N-hexyl-2-methylpentane-3-sulfonamide?
N-hexyl-2-methylpentane-3-sulfonamide has a molecular weight of 249.42 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2-methylpentane-3-sulfonamide is sourced from PubChem (CID 21426679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).