N-(2,2-dimethylcyclohexyl)-4-(methylamino)butane-1-sulfonamide

C13H28N2O2S — CID 114141661

IUPACN-(2,2-dimethylcyclohexyl)-4-(methylamino)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)NC1CCCCC1(C)C
InChIInChI=1S/C13H28N2O2S/c1-13(2)9-5-4-8-12(13)15-18(16,17)11-7-6-10-14-3/h12,14-15H,4-11H2,1-3H3
InChIKeyVWCAHEWBLYPEAA-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.87
Rot. Bonds7

About N-(2,2-dimethylcyclohexyl)-4-(methylamino)butane-1-sulfonamide

N-(2,2-dimethylcyclohexyl)-4-(methylamino)butane-1-sulfonamide (PubChem CID 114141661) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is N-(2,2-dimethylcyclohexyl)-4-(methylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethylcyclohexyl)-4-(methylamino)butane-1-sulfonamide
PubChem CID114141661
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC NameN-(2,2-dimethylcyclohexyl)-4-(methylamino)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)NC1CCCCC1(C)C
InChIInChI=1S/C13H28N2O2S/c1-13(2)9-5-4-8-12(13)15-18(16,17)11-7-6-10-14-3/h12,14-15H,4-11H2,1-3H3
InChIKeyVWCAHEWBLYPEAA-UHFFFAOYSA-N
XLogP1.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.87
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

(2,2-dimethylcyclohexyl)sulfamic acid
CID 175440747
N-(2,2-dimethylcyclohexyl)-2-piperazin-1-ylethanesulfonamide
CID 79878269
4-(methylamino)-N-(thian-3-yl)butane-1-sulfonamide
CID 106081409
N-(2,2-dimethylcyclohexyl)-1-pyrrolidin-2-ylmethanesulfonamide
CID 79878932
3-[[(1R)-2,2-dimethylcyclohexyl]amino]-N,N-dimethylpropane-1-sulfonamide
CID 99580682
N-(1-cyclopentylethyl)-4-(methylamino)butane-1-sulfonamide
CID 106066011
N-(2,2-dimethylcyclohexyl)-5-(methylaminomethyl)thiophene-2-sulfonamide
CID 106071372
N-(3-ethylcyclohexyl)-4-(methylamino)butane-1-sulfonamide
CID 114141536
4-(methylamino)-N-(thiolan-3-yl)butane-1-sulfonamide
CID 106086184
2,2-dimethyl-N-propylcyclohexan-1-amine
CID 79828821
3-(methylamino)-N-(2-methylcyclopentyl)propane-1-sulfonamide
CID 106064308
3-(methylamino)-N-(3,3,5,5-tetramethylcyclohexyl)propane-1-sulfonamide
CID 106077359

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylcyclohexyl)-4-(methylamino)butane-1-sulfonamide?
The IUPAC name of N-(2,2-dimethylcyclohexyl)-4-(methylamino)butane-1-sulfonamide (CID 114141661) is N-(2,2-dimethylcyclohexyl)-4-(methylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(2,2-dimethylcyclohexyl)-4-(methylamino)butane-1-sulfonamide?
The canonical SMILES for N-(2,2-dimethylcyclohexyl)-4-(methylamino)butane-1-sulfonamide is CNCCCCS(=O)(=O)NC1CCCCC1(C)C.
What is the InChIKey of N-(2,2-dimethylcyclohexyl)-4-(methylamino)butane-1-sulfonamide?
The InChIKey is VWCAHEWBLYPEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-13(2)9-5-4-8-12(13)15-18(16,17)11-7-6-10-14-3/h12,14-15H,4-11H2,1-3H3.
What are the key properties of N-(2,2-dimethylcyclohexyl)-4-(methylamino)butane-1-sulfonamide?
N-(2,2-dimethylcyclohexyl)-4-(methylamino)butane-1-sulfonamide has a molecular weight of 276.45 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylcyclohexyl)-4-(methylamino)butane-1-sulfonamide is sourced from PubChem (CID 114141661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).