4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide

C12H26N2O2S2 — CID 114142631

IUPAC4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide
SMILESCSC1(CNS(=O)(=O)CCCCN)CCCCC1
InChIInChI=1S/C12H26N2O2S2/c1-17-12(7-3-2-4-8-12)11-14-18(15,16)10-6-5-9-13/h14H,2-11,13H2,1H3
InChIKeyKYEXLPMVSGDREE-UHFFFAOYSA-N
MW294.49 g/mol
LogP1.71
Rot. Bonds8

About 4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide

4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide (PubChem CID 114142631) has the molecular formula C12H26N2O2S2 and a molecular weight of 294.49 g/mol. Its IUPAC name is 4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide
PubChem CID114142631
Molecular FormulaC12H26N2O2S2
Molecular Weight294.49 g/mol
Exact Mass294.14
IUPAC Name4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide
SMILESCSC1(CNS(=O)(=O)CCCCN)CCCCC1
InChIInChI=1S/C12H26N2O2S2/c1-17-12(7-3-2-4-8-12)11-14-18(15,16)10-6-5-9-13/h14H,2-11,13H2,1H3
InChIKeyKYEXLPMVSGDREE-UHFFFAOYSA-N
XLogP1.71
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 51.71
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

4-hydroxy-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide
CID 106001860
N-[(1-methylsulfanylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106092414
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-amino-N-[(1-methylcyclopentyl)methyl]butane-1-sulfonamide
CID 63829224
N-[(1-methylsulfanylcyclobutyl)methyl]propane-1-sulfonamide
CID 107270941
2-(2-aminoethoxy)-N-[(1-methylsulfanylcyclobutyl)methyl]ethanesulfonamide
CID 112751639
N-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106090686
4-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]butane-1-sulfonamide
CID 106002291
3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid
CID 114115836
3-(ethylamino)-N-[(1-methylsulfanylcyclobutyl)methyl]propane-1-sulfonamide
CID 114142573
4-amino-N-[(1-ethylcyclopentyl)methyl]butane-1-sulfonamide
CID 114124982

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide?
The IUPAC name of 4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide (CID 114142631) is 4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide.
What is the SMILES notation for 4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide?
The canonical SMILES for 4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide is CSC1(CNS(=O)(=O)CCCCN)CCCCC1.
What is the InChIKey of 4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide?
The InChIKey is KYEXLPMVSGDREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S2/c1-17-12(7-3-2-4-8-12)11-14-18(15,16)10-6-5-9-13/h14H,2-11,13H2,1H3.
What are the key properties of 4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide?
4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide has a molecular weight of 294.49 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide is sourced from PubChem (CID 114142631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).