3-[4-(aminomethyl)phenyl]sulfonyl-N-[3-[4-(aminomethyl)phenyl]sulfonylpropyl]-N-methylpropan-1-amine

C21H31N3O4S2 — CID 70313018

IUPAC3-[4-(aminomethyl)phenyl]sulfonyl-N-[3-[4-(aminomethyl)phenyl]sulfonylpropyl]-N-methylpropan-1-amine
SMILESCN(CCCS(=O)(=O)c1ccc(CN)cc1)CCCS(=O)(=O)c1ccc(CN)cc1
InChIInChI=1S/C21H31N3O4S2/c1-24(12-2-14-29(25,26)20-8-4-18(16-22)5-9-20)13-3-15-30(27,28)21-10-6-19(17-23)7-11-21/h4-11H,2-3,12-17,22-23H2,1H3
InChIKeyDXOVWOWSOCBRFC-UHFFFAOYSA-N
MW453.63 g/mol
LogP1.56
Rot. Bonds12

About 3-[4-(aminomethyl)phenyl]sulfonyl-N-[3-[4-(aminomethyl)phenyl]sulfonylpropyl]-N-methylpropan-1-amine

3-[4-(aminomethyl)phenyl]sulfonyl-N-[3-[4-(aminomethyl)phenyl]sulfonylpropyl]-N-methylpropan-1-amine (PubChem CID 70313018) has the molecular formula C21H31N3O4S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]sulfonyl-N-[3-[4-(aminomethyl)phenyl]sulfonylpropyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]sulfonyl-N-[3-[4-(aminomethyl)phenyl]sulfonylpropyl]-N-methylpropan-1-amine
PubChem CID70313018
Molecular FormulaC21H31N3O4S2
Molecular Weight453.63 g/mol
Exact Mass453.18
IUPAC Name3-[4-(aminomethyl)phenyl]sulfonyl-N-[3-[4-(aminomethyl)phenyl]sulfonylpropyl]-N-methylpropan-1-amine
SMILESCN(CCCS(=O)(=O)c1ccc(CN)cc1)CCCS(=O)(=O)c1ccc(CN)cc1
InChIInChI=1S/C21H31N3O4S2/c1-24(12-2-14-29(25,26)20-8-4-18(16-22)5-9-20)13-3-15-30(27,28)21-10-6-19(17-23)7-11-21/h4-11H,2-3,12-17,22-23H2,1H3
InChIKeyDXOVWOWSOCBRFC-UHFFFAOYSA-N
XLogP1.56
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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3-[4-(aminomethyl)phenyl]-N-ethyl-N-methylpropan-1-amine
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4-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylaniline
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]sulfonyl-N-[3-[4-(aminomethyl)phenyl]sulfonylpropyl]-N-methylpropan-1-amine?
The IUPAC name of 3-[4-(aminomethyl)phenyl]sulfonyl-N-[3-[4-(aminomethyl)phenyl]sulfonylpropyl]-N-methylpropan-1-amine (CID 70313018) is 3-[4-(aminomethyl)phenyl]sulfonyl-N-[3-[4-(aminomethyl)phenyl]sulfonylpropyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]sulfonyl-N-[3-[4-(aminomethyl)phenyl]sulfonylpropyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]sulfonyl-N-[3-[4-(aminomethyl)phenyl]sulfonylpropyl]-N-methylpropan-1-amine is CN(CCCS(=O)(=O)c1ccc(CN)cc1)CCCS(=O)(=O)c1ccc(CN)cc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]sulfonyl-N-[3-[4-(aminomethyl)phenyl]sulfonylpropyl]-N-methylpropan-1-amine?
The InChIKey is DXOVWOWSOCBRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S2/c1-24(12-2-14-29(25,26)20-8-4-18(16-22)5-9-20)13-3-15-30(27,28)21-10-6-19(17-23)7-11-21/h4-11H,2-3,12-17,22-23H2,1H3.
What are the key properties of 3-[4-(aminomethyl)phenyl]sulfonyl-N-[3-[4-(aminomethyl)phenyl]sulfonylpropyl]-N-methylpropan-1-amine?
3-[4-(aminomethyl)phenyl]sulfonyl-N-[3-[4-(aminomethyl)phenyl]sulfonylpropyl]-N-methylpropan-1-amine has a molecular weight of 453.63 g/mol, XLogP of 1.56, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]sulfonyl-N-[3-[4-(aminomethyl)phenyl]sulfonylpropyl]-N-methylpropan-1-amine is sourced from PubChem (CID 70313018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).