N-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide

C14H32N2O2S2 — CID 106090419

IUPACN-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCSCCCCCCNS(=O)(=O)CCCCNC(C)C
InChIInChI=1S/C14H32N2O2S2/c1-14(2)15-10-7-9-13-20(17,18)16-11-6-4-5-8-12-19-3/h14-16H,4-13H2,1-3H3
InChIKeyRAKHSAITVXPKKQ-UHFFFAOYSA-N
MW324.56 g/mol
LogP2.61
Rot. Bonds14

About N-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide

N-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide (PubChem CID 106090419) has the molecular formula C14H32N2O2S2 and a molecular weight of 324.56 g/mol. Its IUPAC name is N-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide
PubChem CID106090419
Molecular FormulaC14H32N2O2S2
Molecular Weight324.56 g/mol
Exact Mass324.19
IUPAC NameN-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCSCCCCCCNS(=O)(=O)CCCCNC(C)C
InChIInChI=1S/C14H32N2O2S2/c1-14(2)15-10-7-9-13-20(17,18)16-11-6-4-5-8-12-19-3/h14-16H,4-13H2,1-3H3
InChIKeyRAKHSAITVXPKKQ-UHFFFAOYSA-N
XLogP2.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.56
LogP ≤ 52.61
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-(5-methylsulfanylpentyl)ethanesulfonamide
CID 104922242
N-(5-methylsulfanylpentyl)-1-(propan-2-ylamino)propane-2-sulfonamide
CID 114142684
N-[4-[methyl(propan-2-yl)amino]butyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106052801
N-(5-methoxypentyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 114131476
4-(methylamino)-N-(2-methylsulfanylethyl)butane-1-sulfonamide
CID 106063521
1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide
CID 104922278
N-(3-butoxypropyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106080388
4-(ethylamino)-N-(2-methylsulfanylethyl)butane-1-sulfonamide
CID 106063520
N-[3-(dimethylamino)propyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54974106
N-[2-(2-methylpropoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106085310
N-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106090506
N-(2-cyclopentyloxyethyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106064537

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The IUPAC name of N-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide (CID 106090419) is N-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The canonical SMILES for N-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide is CSCCCCCCNS(=O)(=O)CCCCNC(C)C.
What is the InChIKey of N-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The InChIKey is RAKHSAITVXPKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N2O2S2/c1-14(2)15-10-7-9-13-20(17,18)16-11-6-4-5-8-12-19-3/h14-16H,4-13H2,1-3H3.
What are the key properties of N-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide?
N-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide has a molecular weight of 324.56 g/mol, XLogP of 2.61, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide is sourced from PubChem (CID 106090419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).