N-(3-ethylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide

C13H30N2O2S — CID 65042305

IUPACN-(3-ethylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCCC(CC)(CC)NS(=O)(=O)CCCNC(C)C
InChIInChI=1S/C13H30N2O2S/c1-6-13(7-2,8-3)15-18(16,17)11-9-10-14-12(4)5/h12,14-15H,6-11H2,1-5H3
InChIKeyFJDGUEFAGAJSCR-UHFFFAOYSA-N
MW278.46 g/mol
LogP2.26
Rot. Bonds10

About N-(3-ethylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide

N-(3-ethylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide (PubChem CID 65042305) has the molecular formula C13H30N2O2S and a molecular weight of 278.46 g/mol. Its IUPAC name is N-(3-ethylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-ethylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
PubChem CID65042305
Molecular FormulaC13H30N2O2S
Molecular Weight278.46 g/mol
Exact Mass278.20
IUPAC NameN-(3-ethylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCCC(CC)(CC)NS(=O)(=O)CCCNC(C)C
InChIInChI=1S/C13H30N2O2S/c1-6-13(7-2,8-3)15-18(16,17)11-9-10-14-12(4)5/h12,14-15H,6-11H2,1-5H3
InChIKeyFJDGUEFAGAJSCR-UHFFFAOYSA-N
XLogP2.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 52.26
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-(3-methylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 106330303
N-(3-ethylpentan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 55261735
N-(4-methylpentan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54972724
N-[3-(dimethylamino)propyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54974106
N-piperidin-1-yl-4-(propan-2-ylamino)butane-1-sulfonamide
CID 114141871
N-[2-(dimethylamino)propyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 114137556
N-methyl-N-(3-methylbutan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54972433
3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium
CID 88549181
3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium)
CID 88549743
3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine
CID 107757850
N-(5-methoxypentyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 114131476
N-[3-(aminomethyl)pentan-3-yl]-3-methoxypropane-1-sulfonamide
CID 63290201

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The IUPAC name of N-(3-ethylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide (CID 65042305) is N-(3-ethylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide.
What is the SMILES notation for N-(3-ethylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The canonical SMILES for N-(3-ethylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide is CCC(CC)(CC)NS(=O)(=O)CCCNC(C)C.
What is the InChIKey of N-(3-ethylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The InChIKey is FJDGUEFAGAJSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2O2S/c1-6-13(7-2,8-3)15-18(16,17)11-9-10-14-12(4)5/h12,14-15H,6-11H2,1-5H3.
What are the key properties of N-(3-ethylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
N-(3-ethylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide has a molecular weight of 278.46 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 65042305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).