N-[2-methyl-4-[[3-methyl-4-(octylsulfonylamino)cyclohexyl]methyl]cyclohexyl]octane-1-sulfonamide

C31H62N2O4S2 — CID 20789898

IUPACN-[2-methyl-4-[[3-methyl-4-(octylsulfonylamino)cyclohexyl]methyl]cyclohexyl]octane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)NC1CCC(CC2CCC(NS(=O)(=O)CCCCCCCC)C(C)C2)CC1C
InChIInChI=1S/C31H62N2O4S2/c1-5-7-9-11-13-15-21-38(34,35)32-30-19-17-28(23-26(30)3)25-29-18-20-31(27(4)24-29)33-39(36,37)22-16-14-12-10-8-6-2/h26-33H,5-25H2,1-4H3
InChIKeyKLUDYYLLRRJPSE-UHFFFAOYSA-N
MW590.98 g/mol
LogP7.55
Rot. Bonds20

About N-[2-methyl-4-[[3-methyl-4-(octylsulfonylamino)cyclohexyl]methyl]cyclohexyl]octane-1-sulfonamide

N-[2-methyl-4-[[3-methyl-4-(octylsulfonylamino)cyclohexyl]methyl]cyclohexyl]octane-1-sulfonamide (PubChem CID 20789898) has the molecular formula C31H62N2O4S2 and a molecular weight of 590.98 g/mol. Its IUPAC name is N-[2-methyl-4-[[3-methyl-4-(octylsulfonylamino)cyclohexyl]methyl]cyclohexyl]octane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-methyl-4-[[3-methyl-4-(octylsulfonylamino)cyclohexyl]methyl]cyclohexyl]octane-1-sulfonamide
PubChem CID20789898
Molecular FormulaC31H62N2O4S2
Molecular Weight590.98 g/mol
Exact Mass590.42
IUPAC NameN-[2-methyl-4-[[3-methyl-4-(octylsulfonylamino)cyclohexyl]methyl]cyclohexyl]octane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)NC1CCC(CC2CCC(NS(=O)(=O)CCCCCCCC)C(C)C2)CC1C
InChIInChI=1S/C31H62N2O4S2/c1-5-7-9-11-13-15-21-38(34,35)32-30-19-17-28(23-26(30)3)25-29-18-20-31(27(4)24-29)33-39(36,37)22-16-14-12-10-8-6-2/h26-33H,5-25H2,1-4H3
InChIKeyKLUDYYLLRRJPSE-UHFFFAOYSA-N
XLogP7.55
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.98
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-methyl-4-[[3-methyl-4-(octylsulfonylamino)cyclohexyl]methyl]cyclohexyl]octane-1-sulfonamide with MolForge

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Related Compounds

N-cyclopropylhexane-1-sulfonamide
CID 67119181
N-(2,3-dimethylcyclopentyl)propane-1-sulfonamide
CID 64923274
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CID 106064340
N-(3-aminocyclobutyl)butane-1-sulfonamide
CID 43597856
N-[(1S,2R,4S)-4-[[(1R,3R,4R)-4-acetamido-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]acetamide
CID 129426674
4-(cyclopropylamino)-N-(2-methylcyclopentyl)butane-1-sulfonamide
CID 106064397
N-(2-aminocycloheptyl)butane-1-sulfonamide
CID 63258980
3-(methylamino)-N-(2-methylcyclopentyl)propane-1-sulfonamide
CID 106064308
3-amino-N-(1,3-dimethylpiperidin-4-yl)propane-1-sulfonamide
CID 114503363
N-methyl-2-pentylsulfonyl-4-propylcyclohexan-1-amine
CID 107758549
N-(2,2,6,6-tetramethylpiperidin-4-yl)dodecane-1-sulfonamide
CID 20789888
N,4-dimethyl-2-pentylsulfonylcyclohexan-1-amine
CID 107758538

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[[3-methyl-4-(octylsulfonylamino)cyclohexyl]methyl]cyclohexyl]octane-1-sulfonamide?
The IUPAC name of N-[2-methyl-4-[[3-methyl-4-(octylsulfonylamino)cyclohexyl]methyl]cyclohexyl]octane-1-sulfonamide (CID 20789898) is N-[2-methyl-4-[[3-methyl-4-(octylsulfonylamino)cyclohexyl]methyl]cyclohexyl]octane-1-sulfonamide.
What is the SMILES notation for N-[2-methyl-4-[[3-methyl-4-(octylsulfonylamino)cyclohexyl]methyl]cyclohexyl]octane-1-sulfonamide?
The canonical SMILES for N-[2-methyl-4-[[3-methyl-4-(octylsulfonylamino)cyclohexyl]methyl]cyclohexyl]octane-1-sulfonamide is CCCCCCCCS(=O)(=O)NC1CCC(CC2CCC(NS(=O)(=O)CCCCCCCC)C(C)C2)CC1C.
What is the InChIKey of N-[2-methyl-4-[[3-methyl-4-(octylsulfonylamino)cyclohexyl]methyl]cyclohexyl]octane-1-sulfonamide?
The InChIKey is KLUDYYLLRRJPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62N2O4S2/c1-5-7-9-11-13-15-21-38(34,35)32-30-19-17-28(23-26(30)3)25-29-18-20-31(27(4)24-29)33-39(36,37)22-16-14-12-10-8-6-2/h26-33H,5-25H2,1-4H3.
What are the key properties of N-[2-methyl-4-[[3-methyl-4-(octylsulfonylamino)cyclohexyl]methyl]cyclohexyl]octane-1-sulfonamide?
N-[2-methyl-4-[[3-methyl-4-(octylsulfonylamino)cyclohexyl]methyl]cyclohexyl]octane-1-sulfonamide has a molecular weight of 590.98 g/mol, XLogP of 7.55, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[[3-methyl-4-(octylsulfonylamino)cyclohexyl]methyl]cyclohexyl]octane-1-sulfonamide is sourced from PubChem (CID 20789898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).