1-[3-[bis(3-methylbutyl)sulfamoylamino]propyl]piperazine;dihydrochloride

C17H40Cl2N4O2S — CID 119994783

IUPAC1-[3-[bis(3-methylbutyl)sulfamoylamino]propyl]piperazine;dihydrochloride
SMILESCC(C)CCN(CCC(C)C)S(=O)(=O)NCCCN1CCNCC1.Cl.Cl
InChIInChI=1S/C17H38N4O2S.2ClH/c1-16(2)6-12-21(13-7-17(3)4)24(22,23)19-8-5-11-20-14-9-18-10-15-20;;/h16-19H,5-15H2,1-4H3;2*1H
InChIKeyNTQIHSAXHLXYDH-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.35
Rot. Bonds12

About 1-[3-[bis(3-methylbutyl)sulfamoylamino]propyl]piperazine;dihydrochloride

1-[3-[bis(3-methylbutyl)sulfamoylamino]propyl]piperazine;dihydrochloride (PubChem CID 119994783) has the molecular formula C17H40Cl2N4O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is 1-[3-[bis(3-methylbutyl)sulfamoylamino]propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[3-[bis(3-methylbutyl)sulfamoylamino]propyl]piperazine;dihydrochloride
PubChem CID119994783
Molecular FormulaC17H40Cl2N4O2S
Molecular Weight435.51 g/mol
Exact Mass434.22
IUPAC Name1-[3-[bis(3-methylbutyl)sulfamoylamino]propyl]piperazine;dihydrochloride
SMILESCC(C)CCN(CCC(C)C)S(=O)(=O)NCCCN1CCNCC1.Cl.Cl
InChIInChI=1S/C17H38N4O2S.2ClH/c1-16(2)6-12-21(13-7-17(3)4)24(22,23)19-8-5-11-20-14-9-18-10-15-20;;/h16-19H,5-15H2,1-4H3;2*1H
InChIKeyNTQIHSAXHLXYDH-UHFFFAOYSA-N
XLogP2.35
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.35
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-[2-[bis(2-methoxyethyl)sulfamoylamino]ethyl]piperazine
CID 119966689
1-[3-[[benzyl(ethyl)sulfamoyl]amino]propyl]piperazine;dihydrochloride
CID 119994518
methyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride
CID 119994388
2-ethyl-N-(3-piperazin-1-ylpropyl)butane-1-sulfonamide;dihydrochloride
CID 119994700
1-(8-methylnonyl)piperazine
CID 170614920
4-methyl-N-(4-piperazin-1-ylbutyl)pentan-1-amine
CID 115240408
2-(3-methylbutylsulfanyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119393490
N-(3-piperazin-1-ylpropyl)cyclopropanesulfonamide;dihydrochloride
CID 119994489
3-fluoro-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide;dihydrochloride
CID 119994508
1-[2-[[cyclopropylmethyl(methyl)sulfamoyl]amino]ethyl]piperazine
CID 119966185
propan-2-yl N-(3-piperazin-1-ylpropylsulfamoyl)carbamate
CID 114461831
2,8-dimethyl-N-(7-piperazin-1-ylheptyl)nonan-5-amine
CID 70378610

Frequently Asked Questions

What is the IUPAC name of 1-[3-[bis(3-methylbutyl)sulfamoylamino]propyl]piperazine;dihydrochloride?
The IUPAC name of 1-[3-[bis(3-methylbutyl)sulfamoylamino]propyl]piperazine;dihydrochloride (CID 119994783) is 1-[3-[bis(3-methylbutyl)sulfamoylamino]propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[3-[bis(3-methylbutyl)sulfamoylamino]propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[3-[bis(3-methylbutyl)sulfamoylamino]propyl]piperazine;dihydrochloride is CC(C)CCN(CCC(C)C)S(=O)(=O)NCCCN1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[3-[bis(3-methylbutyl)sulfamoylamino]propyl]piperazine;dihydrochloride?
The InChIKey is NTQIHSAXHLXYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N4O2S.2ClH/c1-16(2)6-12-21(13-7-17(3)4)24(22,23)19-8-5-11-20-14-9-18-10-15-20;;/h16-19H,5-15H2,1-4H3;2*1H.
What are the key properties of 1-[3-[bis(3-methylbutyl)sulfamoylamino]propyl]piperazine;dihydrochloride?
1-[3-[bis(3-methylbutyl)sulfamoylamino]propyl]piperazine;dihydrochloride has a molecular weight of 435.51 g/mol, XLogP of 2.35, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[bis(3-methylbutyl)sulfamoylamino]propyl]piperazine;dihydrochloride is sourced from PubChem (CID 119994783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).