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

C12H25NO3S2 — CID 106001860

IUPAC4-hydroxy-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide
SMILESCSC1(CNS(=O)(=O)CCCCO)CCCCC1
InChIInChI=1S/C12H25NO3S2/c1-17-12(7-3-2-4-8-12)11-13-18(15,16)10-6-5-9-14/h13-14H,2-11H2,1H3
InChIKeyHAQNPTFPMGYCRA-UHFFFAOYSA-N
MW295.47 g/mol
LogP1.74
Rot. Bonds8

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

4-hydroxy-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide (PubChem CID 106001860) has the molecular formula C12H25NO3S2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 4-hydroxy-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-hydroxy-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide
PubChem CID106001860
Molecular FormulaC12H25NO3S2
Molecular Weight295.47 g/mol
Exact Mass295.13
IUPAC Name4-hydroxy-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide
SMILESCSC1(CNS(=O)(=O)CCCCO)CCCCC1
InChIInChI=1S/C12H25NO3S2/c1-17-12(7-3-2-4-8-12)11-13-18(15,16)10-6-5-9-14/h13-14H,2-11H2,1H3
InChIKeyHAQNPTFPMGYCRA-UHFFFAOYSA-N
XLogP1.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 51.74
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-methylsulfanylcyclopropyl)methyl]butane-1-sulfonamide
CID 106002291
4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide
CID 114142631
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
3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid
CID 114115836
N-[(1-methylsulfanylcyclobutyl)methyl]propane-1-sulfonamide
CID 107270941
N-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106090686
3-(ethylamino)-N-[(1-methylsulfanylcyclobutyl)methyl]propane-1-sulfonamide
CID 114142573
3-(cyclopropylamino)-N-[(1-methylsulfanylcyclobutyl)methyl]propane-1-sulfonamide
CID 106090688
methyl 4-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]butanoate
CID 107271038
2-(cyclopropylamino)-N-[(1-methylsulfanylcyclopentyl)methyl]ethanesulfonamide
CID 106090508

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide?
The IUPAC name of 4-hydroxy-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide (CID 106001860) is 4-hydroxy-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide.
What is the SMILES notation for 4-hydroxy-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide?
The canonical SMILES for 4-hydroxy-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide is CSC1(CNS(=O)(=O)CCCCO)CCCCC1.
What is the InChIKey of 4-hydroxy-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide?
The InChIKey is HAQNPTFPMGYCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S2/c1-17-12(7-3-2-4-8-12)11-13-18(15,16)10-6-5-9-14/h13-14H,2-11H2,1H3.
What are the key properties of 4-hydroxy-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide?
4-hydroxy-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide has a molecular weight of 295.47 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide is sourced from PubChem (CID 106001860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).