[2-[2-[4-(3-methylbutyl)piperazin-1-yl]ethoxy]-2-oxoethyl]sulfamic acid

C13H27N3O5S — CID 58721598

IUPAC[2-[2-[4-(3-methylbutyl)piperazin-1-yl]ethoxy]-2-oxoethyl]sulfamic acid
SMILESCC(C)CCN1CCN(CCOC(=O)CNS(=O)(=O)O)CC1
InChIInChI=1S/C13H27N3O5S/c1-12(2)3-4-15-5-7-16(8-6-15)9-10-21-13(17)11-14-22(18,19)20/h12,14H,3-11H2,1-2H3,(H,18,19,20)
InChIKeyTYIBZZCAZCIRNU-UHFFFAOYSA-N
MW337.44 g/mol
LogP-0.41
Rot. Bonds9

About [2-[2-[4-(3-methylbutyl)piperazin-1-yl]ethoxy]-2-oxoethyl]sulfamic acid

[2-[2-[4-(3-methylbutyl)piperazin-1-yl]ethoxy]-2-oxoethyl]sulfamic acid (PubChem CID 58721598) has the molecular formula C13H27N3O5S and a molecular weight of 337.44 g/mol. Its IUPAC name is [2-[2-[4-(3-methylbutyl)piperazin-1-yl]ethoxy]-2-oxoethyl]sulfamic acid.

Molecular Properties

Compound Name[2-[2-[4-(3-methylbutyl)piperazin-1-yl]ethoxy]-2-oxoethyl]sulfamic acid
PubChem CID58721598
Molecular FormulaC13H27N3O5S
Molecular Weight337.44 g/mol
Exact Mass337.17
IUPAC Name[2-[2-[4-(3-methylbutyl)piperazin-1-yl]ethoxy]-2-oxoethyl]sulfamic acid
SMILESCC(C)CCN1CCN(CCOC(=O)CNS(=O)(=O)O)CC1
InChIInChI=1S/C13H27N3O5S/c1-12(2)3-4-15-5-7-16(8-6-15)9-10-21-13(17)11-14-22(18,19)20/h12,14H,3-11H2,1-2H3,(H,18,19,20)
InChIKeyTYIBZZCAZCIRNU-UHFFFAOYSA-N
XLogP-0.41
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate
CID 58133998
4-(4-methylpiperazin-1-yl)butane-2-sulfonic acid
CID 162768612
1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate
CID 166761469
2-methoxy-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one
CID 112686300
ethane;1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 155574433
2-(4-methylpiperazin-1-yl)ethyl N-methylcarbamate
CID 174749311
ethane;N-methyl-4-(3-methylbutyl)piperazine-1-carboxamide
CID 157028583
[2-[4-(3-methylbutyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 163778051
2-amino-2-methyl-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one
CID 61265445
3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one
CID 60963917
5-[4-(3-methylbutyl)piperazin-1-yl]pentan-1-ol
CID 110923815
2-(aziridin-1-yl)ethyl N-ethylcarbamate
CID 20801404

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(3-methylbutyl)piperazin-1-yl]ethoxy]-2-oxoethyl]sulfamic acid?
The IUPAC name of [2-[2-[4-(3-methylbutyl)piperazin-1-yl]ethoxy]-2-oxoethyl]sulfamic acid (CID 58721598) is [2-[2-[4-(3-methylbutyl)piperazin-1-yl]ethoxy]-2-oxoethyl]sulfamic acid.
What is the SMILES notation for [2-[2-[4-(3-methylbutyl)piperazin-1-yl]ethoxy]-2-oxoethyl]sulfamic acid?
The canonical SMILES for [2-[2-[4-(3-methylbutyl)piperazin-1-yl]ethoxy]-2-oxoethyl]sulfamic acid is CC(C)CCN1CCN(CCOC(=O)CNS(=O)(=O)O)CC1.
What is the InChIKey of [2-[2-[4-(3-methylbutyl)piperazin-1-yl]ethoxy]-2-oxoethyl]sulfamic acid?
The InChIKey is TYIBZZCAZCIRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O5S/c1-12(2)3-4-15-5-7-16(8-6-15)9-10-21-13(17)11-14-22(18,19)20/h12,14H,3-11H2,1-2H3,(H,18,19,20).
What are the key properties of [2-[2-[4-(3-methylbutyl)piperazin-1-yl]ethoxy]-2-oxoethyl]sulfamic acid?
[2-[2-[4-(3-methylbutyl)piperazin-1-yl]ethoxy]-2-oxoethyl]sulfamic acid has a molecular weight of 337.44 g/mol, XLogP of -0.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(3-methylbutyl)piperazin-1-yl]ethoxy]-2-oxoethyl]sulfamic acid is sourced from PubChem (CID 58721598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).