3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N,N-bis(1H-imidazol-5-ylmethyl)aniline

C23H24N6O2S — CID 10072355

IUPAC3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N,N-bis(1H-imidazol-5-ylmethyl)aniline
SMILESO=S(=O)(c1cccc(N(Cc2cnc[nH]2)Cc2cnc[nH]2)c1)N1CCCc2ccccc21
InChIInChI=1S/C23H24N6O2S/c30-32(31,29-10-4-6-18-5-1-2-9-23(18)29)22-8-3-7-21(11-22)28(14-19-12-24-16-26-19)15-20-13-25-17-27-20/h1-3,5,7-9,11-13,16-17H,4,6,10,14-15H2,(H,24,26)(H,25,27)
InChIKeyISXBYWANZZPSKD-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.48
Rot. Bonds7

About 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N,N-bis(1H-imidazol-5-ylmethyl)aniline

3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N,N-bis(1H-imidazol-5-ylmethyl)aniline (PubChem CID 10072355) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N,N-bis(1H-imidazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N,N-bis(1H-imidazol-5-ylmethyl)aniline
PubChem CID10072355
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N,N-bis(1H-imidazol-5-ylmethyl)aniline
SMILESO=S(=O)(c1cccc(N(Cc2cnc[nH]2)Cc2cnc[nH]2)c1)N1CCCc2ccccc21
InChIInChI=1S/C23H24N6O2S/c30-32(31,29-10-4-6-18-5-1-2-9-23(18)29)22-8-3-7-21(11-22)28(14-19-12-24-16-26-19)15-20-13-25-17-27-20/h1-3,5,7-9,11-13,16-17H,4,6,10,14-15H2,(H,24,26)(H,25,27)
InChIKeyISXBYWANZZPSKD-UHFFFAOYSA-N
XLogP3.48
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N,N-bis(1H-imidazol-5-ylmethyl)aniline?
The IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N,N-bis(1H-imidazol-5-ylmethyl)aniline (CID 10072355) is 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N,N-bis(1H-imidazol-5-ylmethyl)aniline.
What is the SMILES notation for 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N,N-bis(1H-imidazol-5-ylmethyl)aniline?
The canonical SMILES for 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N,N-bis(1H-imidazol-5-ylmethyl)aniline is O=S(=O)(c1cccc(N(Cc2cnc[nH]2)Cc2cnc[nH]2)c1)N1CCCc2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N,N-bis(1H-imidazol-5-ylmethyl)aniline?
The InChIKey is ISXBYWANZZPSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c30-32(31,29-10-4-6-18-5-1-2-9-23(18)29)22-8-3-7-21(11-22)28(14-19-12-24-16-26-19)15-20-13-25-17-27-20/h1-3,5,7-9,11-13,16-17H,4,6,10,14-15H2,(H,24,26)(H,25,27).
What are the key properties of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N,N-bis(1H-imidazol-5-ylmethyl)aniline?
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N,N-bis(1H-imidazol-5-ylmethyl)aniline has a molecular weight of 448.55 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N,N-bis(1H-imidazol-5-ylmethyl)aniline is sourced from PubChem (CID 10072355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).