N-[4-ethyl-4-[(octylsulfonylamino)methyl]octyl]octane-1-sulfonamide

C27H58N2O4S2 — CID 20789894

IUPACN-[4-ethyl-4-[(octylsulfonylamino)methyl]octyl]octane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)NCCCC(CC)(CCCC)CNS(=O)(=O)CCCCCCCC
InChIInChI=1S/C27H58N2O4S2/c1-5-9-12-14-16-18-24-34(30,31)28-23-20-22-27(8-4,21-11-7-3)26-29-35(32,33)25-19-17-15-13-10-6-2/h28-29H,5-26H2,1-4H3
InChIKeyZHJCAPDSVPBPSI-UHFFFAOYSA-N
MW538.91 g/mol
LogP6.91
Rot. Bonds26

About N-[4-ethyl-4-[(octylsulfonylamino)methyl]octyl]octane-1-sulfonamide

N-[4-ethyl-4-[(octylsulfonylamino)methyl]octyl]octane-1-sulfonamide (PubChem CID 20789894) has the molecular formula C27H58N2O4S2 and a molecular weight of 538.91 g/mol. Its IUPAC name is N-[4-ethyl-4-[(octylsulfonylamino)methyl]octyl]octane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-ethyl-4-[(octylsulfonylamino)methyl]octyl]octane-1-sulfonamide
PubChem CID20789894
Molecular FormulaC27H58N2O4S2
Molecular Weight538.91 g/mol
Exact Mass538.38
IUPAC NameN-[4-ethyl-4-[(octylsulfonylamino)methyl]octyl]octane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)NCCCC(CC)(CCCC)CNS(=O)(=O)CCCCCCCC
InChIInChI=1S/C27H58N2O4S2/c1-5-9-12-14-16-18-24-34(30,31)28-23-20-22-27(8-4,21-11-7-3)26-29-35(32,33)25-19-17-15-13-10-6-2/h28-29H,5-26H2,1-4H3
InChIKeyZHJCAPDSVPBPSI-UHFFFAOYSA-N
XLogP6.91
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.91
LogP ≤ 56.91
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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Related Compounds

N,N''-(octane-1,8-diyl)dipropane-2-sulfonamide
CID 10155236
N,N''-(nonane-1,9-diyl)dipropane-2-sulfonamide
CID 10270530
N-[10-(propan-2-ylsulfonylamino)decyl]propane-2-sulfonamide
CID 9864895
N-[2-[4-[2-(propan-2-ylsulfonylamino)ethyl]cyclohexyl]ethyl]propane-2-sulfonamide
CID 12991224
N-[[1,3,3-trimethyl-5-(octylsulfonylamino)cyclohexyl]methyl]octane-1-sulfonamide
CID 20789883
N-(2-ethylhexyl)dodecane-1-sulfonamide
CID 20789895
N-(2-ethylhexyl)octane-1-sulfonamide
CID 20789896
N-[4-methyl-5-(octylsulfonylamino)pentyl]octane-1-sulfonamide
CID 20789899
N-[[5-(butylsulfonylamino)-1,3,3-trimethylcyclohexyl]methyl]butane-1-sulfonamide
CID 20789909
N-[[5-(hexylsulfonylamino)-1,3,3-trimethylcyclohexyl]methyl]hexane-1-sulfonamide
CID 20789910
N-[3-[4-[3-(propan-2-ylsulfonylamino)propyl]cyclohexyl]propyl]propane-2-sulfonamide
CID 22743256
3-[1-(aminomethyl)cyclopentyl]-N-[2-[1-(aminomethyl)cyclopentyl]ethyl]-1-(methanesulfonamido)propane-1-sulfonamide
CID 57066966

Frequently Asked Questions

What is the IUPAC name of N-[4-ethyl-4-[(octylsulfonylamino)methyl]octyl]octane-1-sulfonamide?
The IUPAC name of N-[4-ethyl-4-[(octylsulfonylamino)methyl]octyl]octane-1-sulfonamide (CID 20789894) is N-[4-ethyl-4-[(octylsulfonylamino)methyl]octyl]octane-1-sulfonamide.
What is the SMILES notation for N-[4-ethyl-4-[(octylsulfonylamino)methyl]octyl]octane-1-sulfonamide?
The canonical SMILES for N-[4-ethyl-4-[(octylsulfonylamino)methyl]octyl]octane-1-sulfonamide is CCCCCCCCS(=O)(=O)NCCCC(CC)(CCCC)CNS(=O)(=O)CCCCCCCC.
What is the InChIKey of N-[4-ethyl-4-[(octylsulfonylamino)methyl]octyl]octane-1-sulfonamide?
The InChIKey is ZHJCAPDSVPBPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H58N2O4S2/c1-5-9-12-14-16-18-24-34(30,31)28-23-20-22-27(8-4,21-11-7-3)26-29-35(32,33)25-19-17-15-13-10-6-2/h28-29H,5-26H2,1-4H3.
What are the key properties of N-[4-ethyl-4-[(octylsulfonylamino)methyl]octyl]octane-1-sulfonamide?
N-[4-ethyl-4-[(octylsulfonylamino)methyl]octyl]octane-1-sulfonamide has a molecular weight of 538.91 g/mol, XLogP of 6.91, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethyl-4-[(octylsulfonylamino)methyl]octyl]octane-1-sulfonamide is sourced from PubChem (CID 20789894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).