N-[[1,3,3-trimethyl-5-(octylsulfonylamino)cyclohexyl]methyl]octane-1-sulfonamide

C26H54N2O4S2 — CID 20789883

IUPACN-[[1,3,3-trimethyl-5-(octylsulfonylamino)cyclohexyl]methyl]octane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)NCC1(C)CC(NS(=O)(=O)CCCCCCCC)CC(C)(C)C1
InChIInChI=1S/C26H54N2O4S2/c1-6-8-10-12-14-16-18-33(29,30)27-23-26(5)21-24(20-25(3,4)22-26)28-34(31,32)19-17-15-13-11-9-7-2/h24,27-28H,6-23H2,1-5H3
InChIKeyOMQQUDAYORLLAN-UHFFFAOYSA-N
MW522.86 g/mol
LogP6.13
Rot. Bonds19

About N-[[1,3,3-trimethyl-5-(octylsulfonylamino)cyclohexyl]methyl]octane-1-sulfonamide

N-[[1,3,3-trimethyl-5-(octylsulfonylamino)cyclohexyl]methyl]octane-1-sulfonamide (PubChem CID 20789883) has the molecular formula C26H54N2O4S2 and a molecular weight of 522.86 g/mol. Its IUPAC name is N-[[1,3,3-trimethyl-5-(octylsulfonylamino)cyclohexyl]methyl]octane-1-sulfonamide.

Molecular Properties

Compound NameN-[[1,3,3-trimethyl-5-(octylsulfonylamino)cyclohexyl]methyl]octane-1-sulfonamide
PubChem CID20789883
Molecular FormulaC26H54N2O4S2
Molecular Weight522.86 g/mol
Exact Mass522.35
IUPAC NameN-[[1,3,3-trimethyl-5-(octylsulfonylamino)cyclohexyl]methyl]octane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)NCC1(C)CC(NS(=O)(=O)CCCCCCCC)CC(C)(C)C1
InChIInChI=1S/C26H54N2O4S2/c1-6-8-10-12-14-16-18-33(29,30)27-23-26(5)21-24(20-25(3,4)22-26)28-34(31,32)19-17-15-13-11-9-7-2/h24,27-28H,6-23H2,1-5H3
InChIKeyOMQQUDAYORLLAN-UHFFFAOYSA-N
XLogP6.13
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[1,3,3-trimethyl-5-(octylsulfonylamino)cyclohexyl]methyl]octane-1-sulfonamide with MolForge

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Related Compounds

N-(3-ethylcyclohexyl)-3,3-dimethylbutane-1-sulfonamide
CID 91643251
N-[2-[4-[2-(propan-2-ylsulfonylamino)ethyl]cyclohexyl]ethyl]propane-2-sulfonamide
CID 12991224
N-[4-ethyl-4-[(octylsulfonylamino)methyl]octyl]octane-1-sulfonamide
CID 20789894
N-[2-methyl-4-[[3-methyl-4-(octylsulfonylamino)cyclohexyl]methyl]cyclohexyl]octane-1-sulfonamide
CID 20789898
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
5-Cyclohexyl-3-(methanesulfonamido)pentane-1-sulfonamide
CID 57018256
N-[(2S,5S)-5-amino-6-cyclohexyl-2-propan-2-ylhexyl]propane-1-sulfonamide
CID 57146503
3-[1-(aminomethyl)cyclohexyl]-N-[2-[1-(aminomethyl)cyclohexyl]ethyl]-1-(methanesulfonamido)propane-1-sulfonamide
CID 57221543
5-Cyclohexyl-4-(methanesulfonamido)pentane-1-sulfonamide
CID 57233988
N-[3-[4-[3-(propylsulfonylamino)propyl]cyclohexyl]propyl]propane-1-sulfonamide
CID 69825114

Frequently Asked Questions

What is the IUPAC name of N-[[1,3,3-trimethyl-5-(octylsulfonylamino)cyclohexyl]methyl]octane-1-sulfonamide?
The IUPAC name of N-[[1,3,3-trimethyl-5-(octylsulfonylamino)cyclohexyl]methyl]octane-1-sulfonamide (CID 20789883) is N-[[1,3,3-trimethyl-5-(octylsulfonylamino)cyclohexyl]methyl]octane-1-sulfonamide.
What is the SMILES notation for N-[[1,3,3-trimethyl-5-(octylsulfonylamino)cyclohexyl]methyl]octane-1-sulfonamide?
The canonical SMILES for N-[[1,3,3-trimethyl-5-(octylsulfonylamino)cyclohexyl]methyl]octane-1-sulfonamide is CCCCCCCCS(=O)(=O)NCC1(C)CC(NS(=O)(=O)CCCCCCCC)CC(C)(C)C1.
What is the InChIKey of N-[[1,3,3-trimethyl-5-(octylsulfonylamino)cyclohexyl]methyl]octane-1-sulfonamide?
The InChIKey is OMQQUDAYORLLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54N2O4S2/c1-6-8-10-12-14-16-18-33(29,30)27-23-26(5)21-24(20-25(3,4)22-26)28-34(31,32)19-17-15-13-11-9-7-2/h24,27-28H,6-23H2,1-5H3.
What are the key properties of N-[[1,3,3-trimethyl-5-(octylsulfonylamino)cyclohexyl]methyl]octane-1-sulfonamide?
N-[[1,3,3-trimethyl-5-(octylsulfonylamino)cyclohexyl]methyl]octane-1-sulfonamide has a molecular weight of 522.86 g/mol, XLogP of 6.13, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,3,3-trimethyl-5-(octylsulfonylamino)cyclohexyl]methyl]octane-1-sulfonamide is sourced from PubChem (CID 20789883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).