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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Related Compounds

3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine
CID 176990317
4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]benzonitrile
CID 176990321
1-[4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 176990368
3-[3-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2,2-dimethylpropanoic acid;benzene
CID 176991679
3-N-(2-methylsulfonylethyl)pyridine-2,3-diamine
CID 104540004
2-[(2-amino-3-pyridinyl)amino]-N-methylethanesulfonamide
CID 106334140
3-N-(2-propan-2-yloxyethyl)pyridine-2,3-diamine
CID 104758771
2-[3-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]butanoic acid
CID 176990182
2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene
CID 176990329
3-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine
CID 104540631
fluorobenzene;2-[3-[1-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid
CID 176991406
3-N-[2-(dimethylamino)ethyl]pyridine-2,3-diamine
CID 91315804

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).