N-[2-(4-methylsulfonylphenyl)ethyl]-N'-[2-(1H-pyrrol-3-yl)ethyl]hexane-1,6-diamine

C21H33N3O2S — CID 12049895

IUPACN-[2-(4-methylsulfonylphenyl)ethyl]-N'-[2-(1H-pyrrol-3-yl)ethyl]hexane-1,6-diamine
SMILESCS(=O)(=O)c1ccc(CCNCCCCCCNCCc2cc[nH]c2)cc1
InChIInChI=1S/C21H33N3O2S/c1-27(25,26)21-8-6-19(7-9-21)10-15-22-13-4-2-3-5-14-23-16-11-20-12-17-24-18-20/h6-9,12,17-18,22-24H,2-5,10-11,13-16H2,1H3
InChIKeyLCZVSJGNOKPONK-UHFFFAOYSA-N
MW391.58 g/mol
LogP2.94
Rot. Bonds14

About N-[2-(4-methylsulfonylphenyl)ethyl]-N'-[2-(1H-pyrrol-3-yl)ethyl]hexane-1,6-diamine

N-[2-(4-methylsulfonylphenyl)ethyl]-N'-[2-(1H-pyrrol-3-yl)ethyl]hexane-1,6-diamine (PubChem CID 12049895) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is N-[2-(4-methylsulfonylphenyl)ethyl]-N'-[2-(1H-pyrrol-3-yl)ethyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN-[2-(4-methylsulfonylphenyl)ethyl]-N'-[2-(1H-pyrrol-3-yl)ethyl]hexane-1,6-diamine
PubChem CID12049895
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC NameN-[2-(4-methylsulfonylphenyl)ethyl]-N'-[2-(1H-pyrrol-3-yl)ethyl]hexane-1,6-diamine
SMILESCS(=O)(=O)c1ccc(CCNCCCCCCNCCc2cc[nH]c2)cc1
InChIInChI=1S/C21H33N3O2S/c1-27(25,26)21-8-6-19(7-9-21)10-15-22-13-4-2-3-5-14-23-16-11-20-12-17-24-18-20/h6-9,12,17-18,22-24H,2-5,10-11,13-16H2,1H3
InChIKeyLCZVSJGNOKPONK-UHFFFAOYSA-N
XLogP2.94
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfonylphenyl)ethyl]-N'-[2-(1H-pyrrol-3-yl)ethyl]hexane-1,6-diamine?
The IUPAC name of N-[2-(4-methylsulfonylphenyl)ethyl]-N'-[2-(1H-pyrrol-3-yl)ethyl]hexane-1,6-diamine (CID 12049895) is N-[2-(4-methylsulfonylphenyl)ethyl]-N'-[2-(1H-pyrrol-3-yl)ethyl]hexane-1,6-diamine.
What is the SMILES notation for N-[2-(4-methylsulfonylphenyl)ethyl]-N'-[2-(1H-pyrrol-3-yl)ethyl]hexane-1,6-diamine?
The canonical SMILES for N-[2-(4-methylsulfonylphenyl)ethyl]-N'-[2-(1H-pyrrol-3-yl)ethyl]hexane-1,6-diamine is CS(=O)(=O)c1ccc(CCNCCCCCCNCCc2cc[nH]c2)cc1.
What is the InChIKey of N-[2-(4-methylsulfonylphenyl)ethyl]-N'-[2-(1H-pyrrol-3-yl)ethyl]hexane-1,6-diamine?
The InChIKey is LCZVSJGNOKPONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-27(25,26)21-8-6-19(7-9-21)10-15-22-13-4-2-3-5-14-23-16-11-20-12-17-24-18-20/h6-9,12,17-18,22-24H,2-5,10-11,13-16H2,1H3.
What are the key properties of N-[2-(4-methylsulfonylphenyl)ethyl]-N'-[2-(1H-pyrrol-3-yl)ethyl]hexane-1,6-diamine?
N-[2-(4-methylsulfonylphenyl)ethyl]-N'-[2-(1H-pyrrol-3-yl)ethyl]hexane-1,6-diamine has a molecular weight of 391.58 g/mol, XLogP of 2.94, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfonylphenyl)ethyl]-N'-[2-(1H-pyrrol-3-yl)ethyl]hexane-1,6-diamine is sourced from PubChem (CID 12049895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).