3-[[(1R)-2,2-dimethylcyclohexyl]amino]-N,N-dimethylpropane-1-sulfonamide

C13H28N2O2S — CID 99580682

IUPAC3-[[(1R)-2,2-dimethylcyclohexyl]amino]-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCN[C@@H]1CCCCC1(C)C
InChIInChI=1S/C13H28N2O2S/c1-13(2)9-6-5-8-12(13)14-10-7-11-18(16,17)15(3)4/h12,14H,5-11H2,1-4H3/t12-/m1/s1
InChIKeyTVMIFNSQOPADBY-GFCCVEGCSA-N
MW276.45 g/mol
LogP1.83
Rot. Bonds6

About 3-[[(1R)-2,2-dimethylcyclohexyl]amino]-N,N-dimethylpropane-1-sulfonamide

3-[[(1R)-2,2-dimethylcyclohexyl]amino]-N,N-dimethylpropane-1-sulfonamide (PubChem CID 99580682) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 3-[[(1R)-2,2-dimethylcyclohexyl]amino]-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[[(1R)-2,2-dimethylcyclohexyl]amino]-N,N-dimethylpropane-1-sulfonamide
PubChem CID99580682
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name3-[[(1R)-2,2-dimethylcyclohexyl]amino]-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCN[C@@H]1CCCCC1(C)C
InChIInChI=1S/C13H28N2O2S/c1-13(2)9-6-5-8-12(13)14-10-7-11-18(16,17)15(3)4/h12,14H,5-11H2,1-4H3/t12-/m1/s1
InChIKeyTVMIFNSQOPADBY-GFCCVEGCSA-N
XLogP1.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dimethylcyclohexyl)-N',N'-dimethylpropane-1,3-diamine
CID 79828762
N'-cyclohexyl-N-(2,2-dimethylcyclohexyl)-N'-methylpropane-1,3-diamine
CID 79834348
N-(2,2-dimethylcyclohexyl)-N',N'-diethylpropane-1,3-diamine
CID 79828517
2,2-dimethyl-N-propylcyclohexan-1-amine
CID 79828821
3-[(2,2-dimethylcyclopentyl)amino]propan-1-ol
CID 79865194
N-(2,2-dimethylcyclohexyl)-4-(methylamino)butane-1-sulfonamide
CID 114141661
N-(2-butoxyethyl)-2,2-dimethylcyclohexan-1-amine
CID 79836611
2-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-1,1-dimethylcyclopentane
CID 106070981
N-(3-butoxypropyl)-2,2-dimethylcyclopentan-1-amine
CID 115704494
N-(cycloheptylmethyl)-2,2-dimethylcyclohexan-1-amine
CID 79860846
(2,2-dimethylcyclohexyl)sulfamic acid
CID 175440747
4-[(2,2-dimethylcyclopentyl)amino]butan-2-one
CID 145476658

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-2,2-dimethylcyclohexyl]amino]-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-[[(1R)-2,2-dimethylcyclohexyl]amino]-N,N-dimethylpropane-1-sulfonamide (CID 99580682) is 3-[[(1R)-2,2-dimethylcyclohexyl]amino]-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-[[(1R)-2,2-dimethylcyclohexyl]amino]-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-[[(1R)-2,2-dimethylcyclohexyl]amino]-N,N-dimethylpropane-1-sulfonamide is CN(C)S(=O)(=O)CCCN[C@@H]1CCCCC1(C)C.
What is the InChIKey of 3-[[(1R)-2,2-dimethylcyclohexyl]amino]-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is TVMIFNSQOPADBY-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-13(2)9-6-5-8-12(13)14-10-7-11-18(16,17)15(3)4/h12,14H,5-11H2,1-4H3/t12-/m1/s1.
What are the key properties of 3-[[(1R)-2,2-dimethylcyclohexyl]amino]-N,N-dimethylpropane-1-sulfonamide?
3-[[(1R)-2,2-dimethylcyclohexyl]amino]-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 276.45 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-2,2-dimethylcyclohexyl]amino]-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 99580682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).