N-(5-methylsulfanylpentyl)-1-(propan-2-ylamino)propane-2-sulfonamide

C12H28N2O2S2 — CID 114142684

IUPACN-(5-methylsulfanylpentyl)-1-(propan-2-ylamino)propane-2-sulfonamide
SMILESCSCCCCCNS(=O)(=O)C(C)CNC(C)C
InChIInChI=1S/C12H28N2O2S2/c1-11(2)13-10-12(3)18(15,16)14-8-6-5-7-9-17-4/h11-14H,5-10H2,1-4H3
InChIKeyRECCRBUZJODXDJ-UHFFFAOYSA-N
MW296.50 g/mol
LogP1.83
Rot. Bonds11

About N-(5-methylsulfanylpentyl)-1-(propan-2-ylamino)propane-2-sulfonamide

N-(5-methylsulfanylpentyl)-1-(propan-2-ylamino)propane-2-sulfonamide (PubChem CID 114142684) has the molecular formula C12H28N2O2S2 and a molecular weight of 296.50 g/mol. Its IUPAC name is N-(5-methylsulfanylpentyl)-1-(propan-2-ylamino)propane-2-sulfonamide.

Molecular Properties

Compound NameN-(5-methylsulfanylpentyl)-1-(propan-2-ylamino)propane-2-sulfonamide
PubChem CID114142684
Molecular FormulaC12H28N2O2S2
Molecular Weight296.50 g/mol
Exact Mass296.16
IUPAC NameN-(5-methylsulfanylpentyl)-1-(propan-2-ylamino)propane-2-sulfonamide
SMILESCSCCCCCNS(=O)(=O)C(C)CNC(C)C
InChIInChI=1S/C12H28N2O2S2/c1-11(2)13-10-12(3)18(15,16)14-8-6-5-7-9-17-4/h11-14H,5-10H2,1-4H3
InChIKeyRECCRBUZJODXDJ-UHFFFAOYSA-N
XLogP1.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 51.83
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

1-(ethylamino)-N-(6-methylsulfanylhexyl)propane-2-sulfonamide
CID 106090471
N-(6-methylsulfanylhexyl)-1-(propylamino)propane-2-sulfonamide
CID 106090470
1-(cyclopropylamino)-N-(5-methylsulfanylpentyl)propane-2-sulfonamide
CID 106093649
N-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106090419
N-(2-methyl-3-methylsulfanylpropyl)-1-(propan-2-ylamino)propane-2-sulfonamide
CID 106064773
N-(3-methylbutyl)-1-(propan-2-ylamino)propane-2-sulfonamide
CID 106059116
N-(5-methylsulfanylpentyl)ethanesulfonamide
CID 104922242
N-(2-ethoxyethyl)-1-(propan-2-ylamino)propane-2-sulfonamide
CID 106019710
1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide
CID 104922278
N-(5-methylsulfanylpentyl)-5-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide
CID 106093680
N-[2-(dimethylamino)propyl]-1-(propan-2-ylamino)propane-2-sulfonamide
CID 114137559
N-(4-methylsulfanylbutyl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide
CID 106078191

Frequently Asked Questions

What is the IUPAC name of N-(5-methylsulfanylpentyl)-1-(propan-2-ylamino)propane-2-sulfonamide?
The IUPAC name of N-(5-methylsulfanylpentyl)-1-(propan-2-ylamino)propane-2-sulfonamide (CID 114142684) is N-(5-methylsulfanylpentyl)-1-(propan-2-ylamino)propane-2-sulfonamide.
What is the SMILES notation for N-(5-methylsulfanylpentyl)-1-(propan-2-ylamino)propane-2-sulfonamide?
The canonical SMILES for N-(5-methylsulfanylpentyl)-1-(propan-2-ylamino)propane-2-sulfonamide is CSCCCCCNS(=O)(=O)C(C)CNC(C)C.
What is the InChIKey of N-(5-methylsulfanylpentyl)-1-(propan-2-ylamino)propane-2-sulfonamide?
The InChIKey is RECCRBUZJODXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O2S2/c1-11(2)13-10-12(3)18(15,16)14-8-6-5-7-9-17-4/h11-14H,5-10H2,1-4H3.
What are the key properties of N-(5-methylsulfanylpentyl)-1-(propan-2-ylamino)propane-2-sulfonamide?
N-(5-methylsulfanylpentyl)-1-(propan-2-ylamino)propane-2-sulfonamide has a molecular weight of 296.50 g/mol, XLogP of 1.83, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylsulfanylpentyl)-1-(propan-2-ylamino)propane-2-sulfonamide is sourced from PubChem (CID 114142684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).