N-[2-[3-[[5-[3-(dimethylamino)phenyl]-2-pyridinyl]amino]phenyl]sulfonylethyl]-N',N'-dimethylpropane-1,3-diamine

C26H35N5O2S — CID 44527162

IUPACN-[2-[3-[[5-[3-(dimethylamino)phenyl]-2-pyridinyl]amino]phenyl]sulfonylethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCCS(=O)(=O)c1cccc(Nc2ccc(-c3cccc(N(C)C)c3)cn2)c1
InChIInChI=1S/C26H35N5O2S/c1-30(2)16-7-14-27-15-17-34(32,33)25-11-6-9-23(19-25)29-26-13-12-22(20-28-26)21-8-5-10-24(18-21)31(3)4/h5-6,8-13,18-20,27H,7,14-17H2,1-4H3,(H,28,29)
InChIKeyTVVUBDHFBGIMEP-UHFFFAOYSA-N
MW481.67 g/mol
LogP3.87
Rot. Bonds12

About N-[2-[3-[[5-[3-(dimethylamino)phenyl]-2-pyridinyl]amino]phenyl]sulfonylethyl]-N',N'-dimethylpropane-1,3-diamine

N-[2-[3-[[5-[3-(dimethylamino)phenyl]-2-pyridinyl]amino]phenyl]sulfonylethyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 44527162) has the molecular formula C26H35N5O2S and a molecular weight of 481.67 g/mol. Its IUPAC name is N-[2-[3-[[5-[3-(dimethylamino)phenyl]-2-pyridinyl]amino]phenyl]sulfonylethyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[3-[[5-[3-(dimethylamino)phenyl]-2-pyridinyl]amino]phenyl]sulfonylethyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID44527162
Molecular FormulaC26H35N5O2S
Molecular Weight481.67 g/mol
Exact Mass481.25
IUPAC NameN-[2-[3-[[5-[3-(dimethylamino)phenyl]-2-pyridinyl]amino]phenyl]sulfonylethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCCS(=O)(=O)c1cccc(Nc2ccc(-c3cccc(N(C)C)c3)cn2)c1
InChIInChI=1S/C26H35N5O2S/c1-30(2)16-7-14-27-15-17-34(32,33)25-11-6-9-23(19-25)29-26-13-12-22(20-28-26)21-8-5-10-24(18-21)31(3)4/h5-6,8-13,18-20,27H,7,14-17H2,1-4H3,(H,28,29)
InChIKeyTVVUBDHFBGIMEP-UHFFFAOYSA-N
XLogP3.87
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.67
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-[[5-[3-(dimethylamino)phenyl]-2-pyridinyl]amino]phenyl]sulfonylethyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[3-[[5-[3-(dimethylamino)phenyl]-2-pyridinyl]amino]phenyl]sulfonylethyl]-N',N'-dimethylpropane-1,3-diamine (CID 44527162) is N-[2-[3-[[5-[3-(dimethylamino)phenyl]-2-pyridinyl]amino]phenyl]sulfonylethyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[3-[[5-[3-(dimethylamino)phenyl]-2-pyridinyl]amino]phenyl]sulfonylethyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[3-[[5-[3-(dimethylamino)phenyl]-2-pyridinyl]amino]phenyl]sulfonylethyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNCCS(=O)(=O)c1cccc(Nc2ccc(-c3cccc(N(C)C)c3)cn2)c1.
What is the InChIKey of N-[2-[3-[[5-[3-(dimethylamino)phenyl]-2-pyridinyl]amino]phenyl]sulfonylethyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is TVVUBDHFBGIMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2S/c1-30(2)16-7-14-27-15-17-34(32,33)25-11-6-9-23(19-25)29-26-13-12-22(20-28-26)21-8-5-10-24(18-21)31(3)4/h5-6,8-13,18-20,27H,7,14-17H2,1-4H3,(H,28,29).
What are the key properties of N-[2-[3-[[5-[3-(dimethylamino)phenyl]-2-pyridinyl]amino]phenyl]sulfonylethyl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[3-[[5-[3-(dimethylamino)phenyl]-2-pyridinyl]amino]phenyl]sulfonylethyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 481.67 g/mol, XLogP of 3.87, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[5-[3-(dimethylamino)phenyl]-2-pyridinyl]amino]phenyl]sulfonylethyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 44527162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).