N-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide

C13H30N2O2S — CID 103466329

IUPACN-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)NCC(C)(C)CC
InChIInChI=1S/C13H30N2O2S/c1-5-9-14-10-7-8-11-18(16,17)15-12-13(3,4)6-2/h14-15H,5-12H2,1-4H3
InChIKeyLAKCOZCKPQSDRW-UHFFFAOYSA-N
MW278.46 g/mol
LogP2.12
Rot. Bonds11

About N-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide

N-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide (PubChem CID 103466329) has the molecular formula C13H30N2O2S and a molecular weight of 278.46 g/mol. Its IUPAC name is N-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide
PubChem CID103466329
Molecular FormulaC13H30N2O2S
Molecular Weight278.46 g/mol
Exact Mass278.20
IUPAC NameN-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)NCC(C)(C)CC
InChIInChI=1S/C13H30N2O2S/c1-5-9-14-10-7-8-11-18(16,17)15-12-13(3,4)6-2/h14-15H,5-12H2,1-4H3
InChIKeyLAKCOZCKPQSDRW-UHFFFAOYSA-N
XLogP2.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 52.12
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

N-(2,2-dimethylbutyl)propane-1-sulfonamide
CID 103465142
N-(cyclohexylmethyl)-4-(propylamino)butane-1-sulfonamide
CID 106028001
N-[2-(propylamino)ethyl]butane-1-sulfonamide
CID 62663882
N-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106090686
N-[(4-ethylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106012793
N-[(1-methylsulfanylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106092414
N-[3-(2-methoxyethoxy)propyl]-4-(propylamino)butane-1-sulfonamide
CID 106001805
N-(2-methylpentan-2-yl)-3-(propylamino)propane-1-sulfonamide
CID 106079280
2,2-dimethyl-N-pentylbutan-1-amine
CID 103698372
N-(2-amino-2-methylpropyl)butane-1-sulfonamide
CID 115303565
N-[2-(diethylamino)ethyl]-3-(propylamino)propane-1-sulfonamide
CID 114139014
N-[3-[4-(3-aminopropylamino)butylamino]propyl]pentane-1-sulfonamide
CID 88877324

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide?
The IUPAC name of N-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide (CID 103466329) is N-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide?
The canonical SMILES for N-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide is CCCNCCCCS(=O)(=O)NCC(C)(C)CC.
What is the InChIKey of N-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide?
The InChIKey is LAKCOZCKPQSDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2O2S/c1-5-9-14-10-7-8-11-18(16,17)15-12-13(3,4)6-2/h14-15H,5-12H2,1-4H3.
What are the key properties of N-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide?
N-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide has a molecular weight of 278.46 g/mol, XLogP of 2.12, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide is sourced from PubChem (CID 103466329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).