N-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide

C13H28N2O2S2 — CID 106090686

IUPACN-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)NCC1(SC)CCC1
InChIInChI=1S/C13H28N2O2S2/c1-3-9-14-10-4-5-11-19(16,17)15-12-13(18-2)7-6-8-13/h14-15H,3-12H2,1-2H3
InChIKeyIERMCAPFPJDWIL-UHFFFAOYSA-N
MW308.51 g/mol
LogP1.97
Rot. Bonds11

About N-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide

N-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide (PubChem CID 106090686) has the molecular formula C13H28N2O2S2 and a molecular weight of 308.51 g/mol. Its IUPAC name is N-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide
PubChem CID106090686
Molecular FormulaC13H28N2O2S2
Molecular Weight308.51 g/mol
Exact Mass308.16
IUPAC NameN-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)NCC1(SC)CCC1
InChIInChI=1S/C13H28N2O2S2/c1-3-9-14-10-4-5-11-19(16,17)15-12-13(18-2)7-6-8-13/h14-15H,3-12H2,1-2H3
InChIKeyIERMCAPFPJDWIL-UHFFFAOYSA-N
XLogP1.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 51.97
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

N-[(1-methylsulfanylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106092414
3-(ethylamino)-N-[(1-methylsulfanylcyclobutyl)methyl]propane-1-sulfonamide
CID 114142573
N-[(1-methylsulfanylcyclobutyl)methyl]propane-1-sulfonamide
CID 107270941
N-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106090506
4-(cyclopropylamino)-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide
CID 106092425
4-hydroxy-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide
CID 106001860
4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide
CID 114142631
3-(cyclopropylamino)-N-[(1-methylsulfanylcyclobutyl)methyl]propane-1-sulfonamide
CID 106090688
4-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]butane-1-sulfonamide
CID 106002291
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106088438
2-(cyclopropylamino)-N-[(1-methylsulfanylcyclopentyl)methyl]ethanesulfonamide
CID 106090508
2-(2-aminoethoxy)-N-[(1-methylsulfanylcyclobutyl)methyl]ethanesulfonamide
CID 112751639

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide?
The IUPAC name of N-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide (CID 106090686) is N-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide.
What is the SMILES notation for N-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide?
The canonical SMILES for N-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide is CCCNCCCCS(=O)(=O)NCC1(SC)CCC1.
What is the InChIKey of N-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide?
The InChIKey is IERMCAPFPJDWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S2/c1-3-9-14-10-4-5-11-19(16,17)15-12-13(18-2)7-6-8-13/h14-15H,3-12H2,1-2H3.
What are the key properties of N-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide?
N-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide has a molecular weight of 308.51 g/mol, XLogP of 1.97, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide is sourced from PubChem (CID 106090686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).