1-cyano-N-(3-methylsulfanylbutyl)propane-1-sulfonamide

C9H18N2O2S2 — CID 115766863

IUPAC1-cyano-N-(3-methylsulfanylbutyl)propane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)NCCC(C)SC
InChIInChI=1S/C9H18N2O2S2/c1-4-9(7-10)15(12,13)11-6-5-8(2)14-3/h8-9,11H,4-6H2,1-3H3
InChIKeyNKCNEBJKNZPERW-UHFFFAOYSA-N
MW250.39 g/mol
LogP1.35
Rot. Bonds7

About 1-cyano-N-(3-methylsulfanylbutyl)propane-1-sulfonamide

1-cyano-N-(3-methylsulfanylbutyl)propane-1-sulfonamide (PubChem CID 115766863) has the molecular formula C9H18N2O2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 1-cyano-N-(3-methylsulfanylbutyl)propane-1-sulfonamide.

Molecular Properties

Compound Name1-cyano-N-(3-methylsulfanylbutyl)propane-1-sulfonamide
PubChem CID115766863
Molecular FormulaC9H18N2O2S2
Molecular Weight250.39 g/mol
Exact Mass250.08
IUPAC Name1-cyano-N-(3-methylsulfanylbutyl)propane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)NCCC(C)SC
InChIInChI=1S/C9H18N2O2S2/c1-4-9(7-10)15(12,13)11-6-5-8(2)14-3/h8-9,11H,4-6H2,1-3H3
InChIKeyNKCNEBJKNZPERW-UHFFFAOYSA-N
XLogP1.35
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyano-N-(3-methylsulfanylbutyl)methanesulfonamide
CID 115766864
5-(1-cyanopropylsulfonylamino)-2-methylpentanoic acid
CID 104682866
1-cyano-N-[2-methyl-3-(methylamino)propyl]propane-1-sulfonamide
CID 115302855
1-cyano-N-(2-cyclobutylethyl)propane-1-sulfonamide
CID 115766969
N-tert-butyl-3-(1-cyanopropylsulfonylamino)propanamide
CID 112705179
2-[2-(1-cyanopropylsulfonylamino)ethoxy]acetic acid
CID 79457178
1-cyano-N-(2-cyclopropylpropyl)propane-1-sulfonamide
CID 115766849
1-cyano-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propane-1-sulfonamide
CID 112705161
1-cyano-N-[2-(1-methylpyrazol-3-yl)ethyl]propane-1-sulfonamide
CID 104626600
1-cyano-N-[2-(1-methylpyrazol-4-yl)ethyl]propane-1-sulfonamide
CID 80682915
methyl 3-(1-cyanopropylsulfonylamino)-2-hydroxypropanoate
CID 103946969
1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide
CID 113338253

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(3-methylsulfanylbutyl)propane-1-sulfonamide?
The IUPAC name of 1-cyano-N-(3-methylsulfanylbutyl)propane-1-sulfonamide (CID 115766863) is 1-cyano-N-(3-methylsulfanylbutyl)propane-1-sulfonamide.
What is the SMILES notation for 1-cyano-N-(3-methylsulfanylbutyl)propane-1-sulfonamide?
The canonical SMILES for 1-cyano-N-(3-methylsulfanylbutyl)propane-1-sulfonamide is CCC(C#N)S(=O)(=O)NCCC(C)SC.
What is the InChIKey of 1-cyano-N-(3-methylsulfanylbutyl)propane-1-sulfonamide?
The InChIKey is NKCNEBJKNZPERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S2/c1-4-9(7-10)15(12,13)11-6-5-8(2)14-3/h8-9,11H,4-6H2,1-3H3.
What are the key properties of 1-cyano-N-(3-methylsulfanylbutyl)propane-1-sulfonamide?
1-cyano-N-(3-methylsulfanylbutyl)propane-1-sulfonamide has a molecular weight of 250.39 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(3-methylsulfanylbutyl)propane-1-sulfonamide is sourced from PubChem (CID 115766863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).