benzene;3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine

C24H32N4O2S — CID 176990354

IUPACbenzene;3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine
SMILESCC(CNCCCNc1cccnc1N)c1ccc(S(C)(=O)=O)cc1.c1ccccc1
InChIInChI=1S/C18H26N4O2S.C6H6/c1-14(15-6-8-16(9-7-15)25(2,23)24)13-20-10-4-12-21-17-5-3-11-22-18(17)19;1-2-4-6-5-3-1/h3,5-9,11,14,20-21H,4,10,12-13H2,1-2H3,(H2,19,22);1-6H
InChIKeyDPMZGZKHCYRENI-UHFFFAOYSA-N
MW440.61 g/mol
LogP3.95
Rot. Bonds9

About benzene;3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine

benzene;3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine (PubChem CID 176990354) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is benzene;3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine.

Molecular Properties

Compound Namebenzene;3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine
PubChem CID176990354
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Namebenzene;3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine
SMILESCC(CNCCCNc1cccnc1N)c1ccc(S(C)(=O)=O)cc1.c1ccccc1
InChIInChI=1S/C18H26N4O2S.C6H6/c1-14(15-6-8-16(9-7-15)25(2,23)24)13-20-10-4-12-21-17-5-3-11-22-18(17)19;1-2-4-6-5-3-1/h3,5-9,11,14,20-21H,4,10,12-13H2,1-2H3,(H2,19,22);1-6H
InChIKeyDPMZGZKHCYRENI-UHFFFAOYSA-N
XLogP3.95
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 benzene;3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine?
The IUPAC name of benzene;3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine (CID 176990354) is benzene;3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine.
What is the SMILES notation for benzene;3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine?
The canonical SMILES for benzene;3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine is CC(CNCCCNc1cccnc1N)c1ccc(S(C)(=O)=O)cc1.c1ccccc1.
What is the InChIKey of benzene;3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine?
The InChIKey is DPMZGZKHCYRENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S.C6H6/c1-14(15-6-8-16(9-7-15)25(2,23)24)13-20-10-4-12-21-17-5-3-11-22-18(17)19;1-2-4-6-5-3-1/h3,5-9,11,14,20-21H,4,10,12-13H2,1-2H3,(H2,19,22);1-6H.
What are the key properties of benzene;3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine?
benzene;3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine has a molecular weight of 440.61 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine is sourced from PubChem (CID 176990354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).