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

C15H32N2O2S2 — CID 106092414

IUPACN-[(1-methylsulfanylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)NCC1(SC)CCCCC1
InChIInChI=1S/C15H32N2O2S2/c1-3-11-16-12-7-8-13-21(18,19)17-14-15(20-2)9-5-4-6-10-15/h16-17H,3-14H2,1-2H3
InChIKeyZIKQDNKAIOGJCH-UHFFFAOYSA-N
MW336.57 g/mol
LogP2.75
Rot. Bonds11

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

N-[(1-methylsulfanylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide (PubChem CID 106092414) has the molecular formula C15H32N2O2S2 and a molecular weight of 336.57 g/mol. Its IUPAC name is N-[(1-methylsulfanylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1-methylsulfanylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide
PubChem CID106092414
Molecular FormulaC15H32N2O2S2
Molecular Weight336.57 g/mol
Exact Mass336.19
IUPAC NameN-[(1-methylsulfanylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)NCC1(SC)CCCCC1
InChIInChI=1S/C15H32N2O2S2/c1-3-11-16-12-7-8-13-21(18,19)17-14-15(20-2)9-5-4-6-10-15/h16-17H,3-14H2,1-2H3
InChIKeyZIKQDNKAIOGJCH-UHFFFAOYSA-N
XLogP2.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.57
LogP ≤ 52.75
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-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106090686
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-hydroxy-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide
CID 106001860
4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide
CID 114142631
4-(cyclopropylamino)-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide
CID 106092425
3-(cyclopropylamino)-N-[(1-methylsulfanylcyclobutyl)methyl]propane-1-sulfonamide
CID 106090688
4-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]butane-1-sulfonamide
CID 106002291
3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid
CID 114115836
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106088438
2-(cyclopropylamino)-N-[(1-methylsulfanylcyclopentyl)methyl]ethanesulfonamide
CID 106090508

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylsulfanylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide?
The IUPAC name of N-[(1-methylsulfanylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide (CID 106092414) is N-[(1-methylsulfanylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide.
What is the SMILES notation for N-[(1-methylsulfanylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide?
The canonical SMILES for N-[(1-methylsulfanylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide is CCCNCCCCS(=O)(=O)NCC1(SC)CCCCC1.
What is the InChIKey of N-[(1-methylsulfanylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide?
The InChIKey is ZIKQDNKAIOGJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2O2S2/c1-3-11-16-12-7-8-13-21(18,19)17-14-15(20-2)9-5-4-6-10-15/h16-17H,3-14H2,1-2H3.
What are the key properties of N-[(1-methylsulfanylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide?
N-[(1-methylsulfanylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide has a molecular weight of 336.57 g/mol, XLogP of 2.75, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylsulfanylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide is sourced from PubChem (CID 106092414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).