N-(3,3-dimethylbutyl)-1-(propylamino)propane-2-sulfonamide

C12H28N2O2S — CID 114142376

IUPACN-(3,3-dimethylbutyl)-1-(propylamino)propane-2-sulfonamide
SMILESCCCNCC(C)S(=O)(=O)NCCC(C)(C)C
InChIInChI=1S/C12H28N2O2S/c1-6-8-13-10-11(2)17(15,16)14-9-7-12(3,4)5/h11,13-14H,6-10H2,1-5H3
InChIKeyFFVLWLHLAACBOY-UHFFFAOYSA-N
MW264.43 g/mol
LogP1.73
Rot. Bonds8

About N-(3,3-dimethylbutyl)-1-(propylamino)propane-2-sulfonamide

N-(3,3-dimethylbutyl)-1-(propylamino)propane-2-sulfonamide (PubChem CID 114142376) has the molecular formula C12H28N2O2S and a molecular weight of 264.43 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-1-(propylamino)propane-2-sulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-1-(propylamino)propane-2-sulfonamide
PubChem CID114142376
Molecular FormulaC12H28N2O2S
Molecular Weight264.43 g/mol
Exact Mass264.19
IUPAC NameN-(3,3-dimethylbutyl)-1-(propylamino)propane-2-sulfonamide
SMILESCCCNCC(C)S(=O)(=O)NCCC(C)(C)C
InChIInChI=1S/C12H28N2O2S/c1-6-8-13-10-11(2)17(15,16)14-9-7-12(3,4)5/h11,13-14H,6-10H2,1-5H3
InChIKeyFFVLWLHLAACBOY-UHFFFAOYSA-N
XLogP1.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3,3-dimethylbutyl)-1-(ethylamino)propane-2-sulfonamide
CID 106085654
N-(2-ethoxy-2-methylpropyl)-1-(propylamino)propane-2-sulfonamide
CID 114142427
N-(6-methylsulfanylhexyl)-1-(propylamino)propane-2-sulfonamide
CID 106090470
N-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide
CID 106082678
N-(2-morpholin-4-ylethyl)-1-(propylamino)propane-2-sulfonamide
CID 107088893
N-propylbutane-2-sulfonamide
CID 57021990
N-[2-(2-methylpyrazol-3-yl)ethyl]-1-(propylamino)propane-2-sulfonamide
CID 106085796
1-(propylamino)-N-(3,3,5,5-tetramethylcyclohexyl)propane-2-sulfonamide
CID 106077363
N-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide
CID 106094880
N-propyl-1-sulfanylethanesulfonamide
CID 126694662
1-(propylamino)-N-(pyrimidin-4-ylmethyl)propane-2-sulfonamide
CID 106092643
N-[(2-methoxy-4-pyridinyl)methyl]-1-(propylamino)propane-2-sulfonamide
CID 106062082

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-1-(propylamino)propane-2-sulfonamide?
The IUPAC name of N-(3,3-dimethylbutyl)-1-(propylamino)propane-2-sulfonamide (CID 114142376) is N-(3,3-dimethylbutyl)-1-(propylamino)propane-2-sulfonamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-1-(propylamino)propane-2-sulfonamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-1-(propylamino)propane-2-sulfonamide is CCCNCC(C)S(=O)(=O)NCCC(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutyl)-1-(propylamino)propane-2-sulfonamide?
The InChIKey is FFVLWLHLAACBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O2S/c1-6-8-13-10-11(2)17(15,16)14-9-7-12(3,4)5/h11,13-14H,6-10H2,1-5H3.
What are the key properties of N-(3,3-dimethylbutyl)-1-(propylamino)propane-2-sulfonamide?
N-(3,3-dimethylbutyl)-1-(propylamino)propane-2-sulfonamide has a molecular weight of 264.43 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-1-(propylamino)propane-2-sulfonamide is sourced from PubChem (CID 114142376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).