1-(pyridin-3-ylmethyl)-3-(4-quinolin-6-ylsulfonylphenyl)urea

C22H18N4O3S — CID 66610939

IUPAC1-(pyridin-3-ylmethyl)-3-(4-quinolin-6-ylsulfonylphenyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc3ncccc3c2)cc1
InChIInChI=1S/C22H18N4O3S/c27-22(25-15-16-3-1-11-23-14-16)26-18-5-7-19(8-6-18)30(28,29)20-9-10-21-17(13-20)4-2-12-24-21/h1-14H,15H2,(H2,25,26,27)
InChIKeyWAMJLRQQWDRMKL-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.78
Rot. Bonds5

About 1-(pyridin-3-ylmethyl)-3-(4-quinolin-6-ylsulfonylphenyl)urea

1-(pyridin-3-ylmethyl)-3-(4-quinolin-6-ylsulfonylphenyl)urea (PubChem CID 66610939) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-3-(4-quinolin-6-ylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-3-(4-quinolin-6-ylsulfonylphenyl)urea
PubChem CID66610939
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name1-(pyridin-3-ylmethyl)-3-(4-quinolin-6-ylsulfonylphenyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc3ncccc3c2)cc1
InChIInChI=1S/C22H18N4O3S/c27-22(25-15-16-3-1-11-23-14-16)26-18-5-7-19(8-6-18)30(28,29)20-9-10-21-17(13-20)4-2-12-24-21/h1-14H,15H2,(H2,25,26,27)
InChIKeyWAMJLRQQWDRMKL-UHFFFAOYSA-N
XLogP3.78
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-3-(4-quinolin-6-ylsulfonylphenyl)urea?
The IUPAC name of 1-(pyridin-3-ylmethyl)-3-(4-quinolin-6-ylsulfonylphenyl)urea (CID 66610939) is 1-(pyridin-3-ylmethyl)-3-(4-quinolin-6-ylsulfonylphenyl)urea.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-3-(4-quinolin-6-ylsulfonylphenyl)urea?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-3-(4-quinolin-6-ylsulfonylphenyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc3ncccc3c2)cc1.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-3-(4-quinolin-6-ylsulfonylphenyl)urea?
The InChIKey is WAMJLRQQWDRMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c27-22(25-15-16-3-1-11-23-14-16)26-18-5-7-19(8-6-18)30(28,29)20-9-10-21-17(13-20)4-2-12-24-21/h1-14H,15H2,(H2,25,26,27).
What are the key properties of 1-(pyridin-3-ylmethyl)-3-(4-quinolin-6-ylsulfonylphenyl)urea?
1-(pyridin-3-ylmethyl)-3-(4-quinolin-6-ylsulfonylphenyl)urea has a molecular weight of 418.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-3-(4-quinolin-6-ylsulfonylphenyl)urea is sourced from PubChem (CID 66610939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).