1-[[4-(benzenesulfonyl)phenyl]methyl]-3-quinolin-6-ylurea

C23H19N3O3S — CID 66610690

IUPAC1-[[4-(benzenesulfonyl)phenyl]methyl]-3-quinolin-6-ylurea
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1ccc2ncccc2c1
InChIInChI=1S/C23H19N3O3S/c27-23(26-19-10-13-22-18(15-19)5-4-14-24-22)25-16-17-8-11-21(12-9-17)30(28,29)20-6-2-1-3-7-20/h1-15H,16H2,(H2,25,26,27)
InChIKeyHEZIUBSQDDUORD-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.39
Rot. Bonds5

About 1-[[4-(benzenesulfonyl)phenyl]methyl]-3-quinolin-6-ylurea

1-[[4-(benzenesulfonyl)phenyl]methyl]-3-quinolin-6-ylurea (PubChem CID 66610690) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-[[4-(benzenesulfonyl)phenyl]methyl]-3-quinolin-6-ylurea.

Molecular Properties

Compound Name1-[[4-(benzenesulfonyl)phenyl]methyl]-3-quinolin-6-ylurea
PubChem CID66610690
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name1-[[4-(benzenesulfonyl)phenyl]methyl]-3-quinolin-6-ylurea
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1ccc2ncccc2c1
InChIInChI=1S/C23H19N3O3S/c27-23(26-19-10-13-22-18(15-19)5-4-14-24-22)25-16-17-8-11-21(12-9-17)30(28,29)20-6-2-1-3-7-20/h1-15H,16H2,(H2,25,26,27)
InChIKeyHEZIUBSQDDUORD-UHFFFAOYSA-N
XLogP4.39
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzenesulfonyl)phenyl]methyl]-3-quinolin-6-ylurea?
The IUPAC name of 1-[[4-(benzenesulfonyl)phenyl]methyl]-3-quinolin-6-ylurea (CID 66610690) is 1-[[4-(benzenesulfonyl)phenyl]methyl]-3-quinolin-6-ylurea.
What is the SMILES notation for 1-[[4-(benzenesulfonyl)phenyl]methyl]-3-quinolin-6-ylurea?
The canonical SMILES for 1-[[4-(benzenesulfonyl)phenyl]methyl]-3-quinolin-6-ylurea is O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1ccc2ncccc2c1.
What is the InChIKey of 1-[[4-(benzenesulfonyl)phenyl]methyl]-3-quinolin-6-ylurea?
The InChIKey is HEZIUBSQDDUORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c27-23(26-19-10-13-22-18(15-19)5-4-14-24-22)25-16-17-8-11-21(12-9-17)30(28,29)20-6-2-1-3-7-20/h1-15H,16H2,(H2,25,26,27).
What are the key properties of 1-[[4-(benzenesulfonyl)phenyl]methyl]-3-quinolin-6-ylurea?
1-[[4-(benzenesulfonyl)phenyl]methyl]-3-quinolin-6-ylurea has a molecular weight of 417.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(benzenesulfonyl)phenyl]methyl]-3-quinolin-6-ylurea is sourced from PubChem (CID 66610690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).