N-[[5-(hexylsulfonylamino)-1,3,3-trimethylcyclohexyl]methyl]hexane-1-sulfonamide

C22H46N2O4S2 — CID 20789910

IUPACN-[[5-(hexylsulfonylamino)-1,3,3-trimethylcyclohexyl]methyl]hexane-1-sulfonamide
SMILESCCCCCCS(=O)(=O)NCC1(C)CC(NS(=O)(=O)CCCCCC)CC(C)(C)C1
InChIInChI=1S/C22H46N2O4S2/c1-6-8-10-12-14-29(25,26)23-19-22(5)17-20(16-21(3,4)18-22)24-30(27,28)15-13-11-9-7-2/h20,23-24H,6-19H2,1-5H3
InChIKeyHIKKWNZRZIAGNB-UHFFFAOYSA-N
MW466.75 g/mol
LogP4.57
Rot. Bonds15

About N-[[5-(hexylsulfonylamino)-1,3,3-trimethylcyclohexyl]methyl]hexane-1-sulfonamide

N-[[5-(hexylsulfonylamino)-1,3,3-trimethylcyclohexyl]methyl]hexane-1-sulfonamide (PubChem CID 20789910) has the molecular formula C22H46N2O4S2 and a molecular weight of 466.75 g/mol. Its IUPAC name is N-[[5-(hexylsulfonylamino)-1,3,3-trimethylcyclohexyl]methyl]hexane-1-sulfonamide.

Molecular Properties

Compound NameN-[[5-(hexylsulfonylamino)-1,3,3-trimethylcyclohexyl]methyl]hexane-1-sulfonamide
PubChem CID20789910
Molecular FormulaC22H46N2O4S2
Molecular Weight466.75 g/mol
Exact Mass466.29
IUPAC NameN-[[5-(hexylsulfonylamino)-1,3,3-trimethylcyclohexyl]methyl]hexane-1-sulfonamide
SMILESCCCCCCS(=O)(=O)NCC1(C)CC(NS(=O)(=O)CCCCCC)CC(C)(C)C1
InChIInChI=1S/C22H46N2O4S2/c1-6-8-10-12-14-29(25,26)23-19-22(5)17-20(16-21(3,4)18-22)24-30(27,28)15-13-11-9-7-2/h20,23-24H,6-19H2,1-5H3
InChIKeyHIKKWNZRZIAGNB-UHFFFAOYSA-N
XLogP4.57
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.75
LogP ≤ 54.57
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-[[1,3,3-trimethyl-5-(octylsulfonylamino)cyclohexyl]methyl]octane-1-sulfonamide
CID 20789883
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
5-Cyclohexyl-3-(methanesulfonamido)pentane-1-sulfonamide
CID 57018256
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
[1-(Aminomethyl)cyclohexyl]methanesulfonic acid;[1-(aminomethyl)-3,3-dimethylcyclobutyl]methanesulfonamide
CID 88105845
(6S)-6-(tert-butylsulfonylamino)-N-[(2R)-3,3-dimethylbutan-2-yl]-2,5,5-trimethylheptane-2-sulfonamide
CID 146435328
N-[(2S)-hexan-2-yl]-5,5-dimethyl-8-(1-sulfanylethylsulfonylamino)octane-2-sulfonamide
CID 156566660
(6S)-N-[(2R)-3,3-dimethylbutan-2-yl]-5-ethyl-2,5-dimethyl-6-(propan-2-ylsulfonylamino)heptane-2-sulfonamide
CID 169667051
N-[[5-(methanesulfonamido)-1,3,3-trimethylcyclohexyl]methyl]methanesulfonamide
CID 3560712

Frequently Asked Questions

What is the IUPAC name of N-[[5-(hexylsulfonylamino)-1,3,3-trimethylcyclohexyl]methyl]hexane-1-sulfonamide?
The IUPAC name of N-[[5-(hexylsulfonylamino)-1,3,3-trimethylcyclohexyl]methyl]hexane-1-sulfonamide (CID 20789910) is N-[[5-(hexylsulfonylamino)-1,3,3-trimethylcyclohexyl]methyl]hexane-1-sulfonamide.
What is the SMILES notation for N-[[5-(hexylsulfonylamino)-1,3,3-trimethylcyclohexyl]methyl]hexane-1-sulfonamide?
The canonical SMILES for N-[[5-(hexylsulfonylamino)-1,3,3-trimethylcyclohexyl]methyl]hexane-1-sulfonamide is CCCCCCS(=O)(=O)NCC1(C)CC(NS(=O)(=O)CCCCCC)CC(C)(C)C1.
What is the InChIKey of N-[[5-(hexylsulfonylamino)-1,3,3-trimethylcyclohexyl]methyl]hexane-1-sulfonamide?
The InChIKey is HIKKWNZRZIAGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2O4S2/c1-6-8-10-12-14-29(25,26)23-19-22(5)17-20(16-21(3,4)18-22)24-30(27,28)15-13-11-9-7-2/h20,23-24H,6-19H2,1-5H3.
What are the key properties of N-[[5-(hexylsulfonylamino)-1,3,3-trimethylcyclohexyl]methyl]hexane-1-sulfonamide?
N-[[5-(hexylsulfonylamino)-1,3,3-trimethylcyclohexyl]methyl]hexane-1-sulfonamide has a molecular weight of 466.75 g/mol, XLogP of 4.57, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(hexylsulfonylamino)-1,3,3-trimethylcyclohexyl]methyl]hexane-1-sulfonamide is sourced from PubChem (CID 20789910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).