2-(benzylamino)-N-octylethanesulfonamide

C17H30N2O2S — CID 45479974

IUPAC2-(benzylamino)-N-octylethanesulfonamide
SMILESCCCCCCCCNS(=O)(=O)CCNCc1ccccc1
InChIInChI=1S/C17H30N2O2S/c1-2-3-4-5-6-10-13-19-22(20,21)15-14-18-16-17-11-8-7-9-12-17/h7-9,11-12,18-19H,2-6,10,13-16H2,1H3
InChIKeyXXYCSVCQTYECKS-UHFFFAOYSA-N
MW326.51 g/mol
LogP3.06
Rot. Bonds13

About 2-(benzylamino)-N-octylethanesulfonamide

2-(benzylamino)-N-octylethanesulfonamide (PubChem CID 45479974) has the molecular formula C17H30N2O2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 2-(benzylamino)-N-octylethanesulfonamide.

Molecular Properties

Compound Name2-(benzylamino)-N-octylethanesulfonamide
PubChem CID45479974
Molecular FormulaC17H30N2O2S
Molecular Weight326.51 g/mol
Exact Mass326.20
IUPAC Name2-(benzylamino)-N-octylethanesulfonamide
SMILESCCCCCCCCNS(=O)(=O)CCNCc1ccccc1
InChIInChI=1S/C17H30N2O2S/c1-2-3-4-5-6-10-13-19-22(20,21)15-14-18-16-17-11-8-7-9-12-17/h7-9,11-12,18-19H,2-6,10,13-16H2,1H3
InChIKeyXXYCSVCQTYECKS-UHFFFAOYSA-N
XLogP3.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 4961836
CID 4961836
CID 9167228
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CID 4719675
CID 4719675
CID 2179616
CID 2179616
CID 2167095
CID 2167095
CID 9106618
CID 9106618
CID 72200946
CID 72200946
CID 9969799
CID 9969799
CID 4718084
CID 4718084
CID 4718087
CID 4718087
CID 42628496
CID 42628496
CID 44578267
CID 44578267

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-octylethanesulfonamide?
The IUPAC name of 2-(benzylamino)-N-octylethanesulfonamide (CID 45479974) is 2-(benzylamino)-N-octylethanesulfonamide.
What is the SMILES notation for 2-(benzylamino)-N-octylethanesulfonamide?
The canonical SMILES for 2-(benzylamino)-N-octylethanesulfonamide is CCCCCCCCNS(=O)(=O)CCNCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-N-octylethanesulfonamide?
The InChIKey is XXYCSVCQTYECKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2S/c1-2-3-4-5-6-10-13-19-22(20,21)15-14-18-16-17-11-8-7-9-12-17/h7-9,11-12,18-19H,2-6,10,13-16H2,1H3.
What are the key properties of 2-(benzylamino)-N-octylethanesulfonamide?
2-(benzylamino)-N-octylethanesulfonamide has a molecular weight of 326.51 g/mol, XLogP of 3.06, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-octylethanesulfonamide is sourced from PubChem (CID 45479974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).