N-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide

C14H30N2O2S2 — CID 106090506

IUPACN-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCSC1(CNS(=O)(=O)CCCCNC(C)C)CCCC1
InChIInChI=1S/C14H30N2O2S2/c1-13(2)15-10-6-7-11-20(17,18)16-12-14(19-3)8-4-5-9-14/h13,15-16H,4-12H2,1-3H3
InChIKeyAAONFZQPLMKSQF-UHFFFAOYSA-N
MW322.54 g/mol
LogP2.36
Rot. Bonds10

About N-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide

N-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide (PubChem CID 106090506) has the molecular formula C14H30N2O2S2 and a molecular weight of 322.54 g/mol. Its IUPAC name is N-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
PubChem CID106090506
Molecular FormulaC14H30N2O2S2
Molecular Weight322.54 g/mol
Exact Mass322.17
IUPAC NameN-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCSC1(CNS(=O)(=O)CCCCNC(C)C)CCCC1
InChIInChI=1S/C14H30N2O2S2/c1-13(2)15-10-6-7-11-20(17,18)16-12-14(19-3)8-4-5-9-14/h13,15-16H,4-12H2,1-3H3
InChIKeyAAONFZQPLMKSQF-UHFFFAOYSA-N
XLogP2.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 52.36
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
N-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106090686
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-(ethylamino)-N-[(1-methylsulfanylcyclobutyl)methyl]propane-1-sulfonamide
CID 114142573
N-[(1-methylsulfanylcyclobutyl)methyl]propane-1-sulfonamide
CID 107270941
4-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]butane-1-sulfonamide
CID 106002291
3-(cyclopropylamino)-N-[(1-methylsulfanylcyclobutyl)methyl]propane-1-sulfonamide
CID 106090688
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106088421
2-(cyclopropylamino)-N-[(1-methylsulfanylcyclopentyl)methyl]ethanesulfonamide
CID 106090508
3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid
CID 114115836

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The IUPAC name of N-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide (CID 106090506) is N-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide.
What is the SMILES notation for N-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The canonical SMILES for N-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide is CSC1(CNS(=O)(=O)CCCCNC(C)C)CCCC1.
What is the InChIKey of N-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The InChIKey is AAONFZQPLMKSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2S2/c1-13(2)15-10-6-7-11-20(17,18)16-12-14(19-3)8-4-5-9-14/h13,15-16H,4-12H2,1-3H3.
What are the key properties of N-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
N-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide has a molecular weight of 322.54 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide is sourced from PubChem (CID 106090506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).