N-[3-(2-methylpropylamino)propyl]ethanesulfonamide

C9H22N2O2S — CID 115876188

IUPACN-[3-(2-methylpropylamino)propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCNCC(C)C
InChIInChI=1S/C9H22N2O2S/c1-4-14(12,13)11-7-5-6-10-8-9(2)3/h9-11H,4-8H2,1-3H3
InChIKeyHVFAVXUEXPADOQ-UHFFFAOYSA-N
MW222.35 g/mol
LogP0.56
Rot. Bonds8

About N-[3-(2-methylpropylamino)propyl]ethanesulfonamide

N-[3-(2-methylpropylamino)propyl]ethanesulfonamide (PubChem CID 115876188) has the molecular formula C9H22N2O2S and a molecular weight of 222.35 g/mol. Its IUPAC name is N-[3-(2-methylpropylamino)propyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(2-methylpropylamino)propyl]ethanesulfonamide
PubChem CID115876188
Molecular FormulaC9H22N2O2S
Molecular Weight222.35 g/mol
Exact Mass222.14
IUPAC NameN-[3-(2-methylpropylamino)propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCNCC(C)C
InChIInChI=1S/C9H22N2O2S/c1-4-14(12,13)11-7-5-6-10-8-9(2)3/h9-11H,4-8H2,1-3H3
InChIKeyHVFAVXUEXPADOQ-UHFFFAOYSA-N
XLogP0.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 50.56
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-(5-methylhexyl)ethanesulfonamide
CID 79002950
N-(2-methylpropyl)-N'-(2-methylsulfonylpropyl)propane-1,3-diamine
CID 104519219
N-ethyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 55209612
N-ethyl-2-(2-methylpropylamino)ethanesulfonamide
CID 115876342
N-ethyl-N'-[3-[3-(2-methylpropylamino)propylamino]propyl]propane-1,3-diamine
CID 58965211
2-methyl-N-(3-propan-2-ylsulfonylpropyl)propan-1-amine
CID 64675618
N-[3-(pentan-2-ylamino)propyl]ethanesulfonamide
CID 115715062
N-[3-(thiophen-3-ylmethylamino)propyl]ethanesulfonamide
CID 115598596
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[3-(2-methylpropylamino)propyl]hexane-1-sulfonamide
CID 141287811
N-[2-(2-methylpropylamino)ethyl]methanesulfonamide
CID 28731714
N-(2-methylpropyl)-5-propylsulfonylpentan-1-amine
CID 106732243
4-methyl-N-(2-methylpropyl)pentan-1-amine
CID 54104955

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropylamino)propyl]ethanesulfonamide?
The IUPAC name of N-[3-(2-methylpropylamino)propyl]ethanesulfonamide (CID 115876188) is N-[3-(2-methylpropylamino)propyl]ethanesulfonamide.
What is the SMILES notation for N-[3-(2-methylpropylamino)propyl]ethanesulfonamide?
The canonical SMILES for N-[3-(2-methylpropylamino)propyl]ethanesulfonamide is CCS(=O)(=O)NCCCNCC(C)C.
What is the InChIKey of N-[3-(2-methylpropylamino)propyl]ethanesulfonamide?
The InChIKey is HVFAVXUEXPADOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2O2S/c1-4-14(12,13)11-7-5-6-10-8-9(2)3/h9-11H,4-8H2,1-3H3.
What are the key properties of N-[3-(2-methylpropylamino)propyl]ethanesulfonamide?
N-[3-(2-methylpropylamino)propyl]ethanesulfonamide has a molecular weight of 222.35 g/mol, XLogP of 0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropylamino)propyl]ethanesulfonamide is sourced from PubChem (CID 115876188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).