N-(6-methylsulfanylhexyl)-1-(propylamino)propane-2-sulfonamide

C13H30N2O2S2 — CID 106090470

IUPACN-(6-methylsulfanylhexyl)-1-(propylamino)propane-2-sulfonamide
SMILESCCCNCC(C)S(=O)(=O)NCCCCCCSC
InChIInChI=1S/C13H30N2O2S2/c1-4-9-14-12-13(2)19(16,17)15-10-7-5-6-8-11-18-3/h13-15H,4-12H2,1-3H3
InChIKeyUDFMWEZFKDIPCS-UHFFFAOYSA-N
MW310.53 g/mol
LogP2.22
Rot. Bonds13

About N-(6-methylsulfanylhexyl)-1-(propylamino)propane-2-sulfonamide

N-(6-methylsulfanylhexyl)-1-(propylamino)propane-2-sulfonamide (PubChem CID 106090470) has the molecular formula C13H30N2O2S2 and a molecular weight of 310.53 g/mol. Its IUPAC name is N-(6-methylsulfanylhexyl)-1-(propylamino)propane-2-sulfonamide.

Molecular Properties

Compound NameN-(6-methylsulfanylhexyl)-1-(propylamino)propane-2-sulfonamide
PubChem CID106090470
Molecular FormulaC13H30N2O2S2
Molecular Weight310.53 g/mol
Exact Mass310.17
IUPAC NameN-(6-methylsulfanylhexyl)-1-(propylamino)propane-2-sulfonamide
SMILESCCCNCC(C)S(=O)(=O)NCCCCCCSC
InChIInChI=1S/C13H30N2O2S2/c1-4-9-14-12-13(2)19(16,17)15-10-7-5-6-8-11-18-3/h13-15H,4-12H2,1-3H3
InChIKeyUDFMWEZFKDIPCS-UHFFFAOYSA-N
XLogP2.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(ethylamino)-N-(6-methylsulfanylhexyl)propane-2-sulfonamide
CID 106090471
N-(5-methylsulfanylpentyl)-1-(propan-2-ylamino)propane-2-sulfonamide
CID 114142684
1-(cyclopropylamino)-N-(5-methylsulfanylpentyl)propane-2-sulfonamide
CID 106093649
N-(3,3-dimethylbutyl)-1-(propylamino)propane-2-sulfonamide
CID 114142376
N-(5-methylsulfanylpentyl)ethanesulfonamide
CID 104922242
N-(2-morpholin-4-ylethyl)-1-(propylamino)propane-2-sulfonamide
CID 107088893
N-(2-ethoxy-2-methylpropyl)-1-(propylamino)propane-2-sulfonamide
CID 114142427
N-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide
CID 106082678
1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide
CID 104922278
6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine
CID 114125695
N-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106090419
N-propylbutane-2-sulfonamide
CID 57021990

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfanylhexyl)-1-(propylamino)propane-2-sulfonamide?
The IUPAC name of N-(6-methylsulfanylhexyl)-1-(propylamino)propane-2-sulfonamide (CID 106090470) is N-(6-methylsulfanylhexyl)-1-(propylamino)propane-2-sulfonamide.
What is the SMILES notation for N-(6-methylsulfanylhexyl)-1-(propylamino)propane-2-sulfonamide?
The canonical SMILES for N-(6-methylsulfanylhexyl)-1-(propylamino)propane-2-sulfonamide is CCCNCC(C)S(=O)(=O)NCCCCCCSC.
What is the InChIKey of N-(6-methylsulfanylhexyl)-1-(propylamino)propane-2-sulfonamide?
The InChIKey is UDFMWEZFKDIPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2O2S2/c1-4-9-14-12-13(2)19(16,17)15-10-7-5-6-8-11-18-3/h13-15H,4-12H2,1-3H3.
What are the key properties of N-(6-methylsulfanylhexyl)-1-(propylamino)propane-2-sulfonamide?
N-(6-methylsulfanylhexyl)-1-(propylamino)propane-2-sulfonamide has a molecular weight of 310.53 g/mol, XLogP of 2.22, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfanylhexyl)-1-(propylamino)propane-2-sulfonamide is sourced from PubChem (CID 106090470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).