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

C22H17N3O3S — CID 66610837

IUPAC1-[4-(benzenesulfonyl)phenyl]-3-quinolin-6-ylurea
SMILESO=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1ccc2ncccc2c1
InChIInChI=1S/C22H17N3O3S/c26-22(25-18-10-13-21-16(15-18)5-4-14-23-21)24-17-8-11-20(12-9-17)29(27,28)19-6-2-1-3-7-19/h1-15H,(H2,24,25,26)
InChIKeyGBDZNROYFJOPND-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.71
Rot. Bonds4

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

1-[4-(benzenesulfonyl)phenyl]-3-quinolin-6-ylurea (PubChem CID 66610837) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)phenyl]-3-quinolin-6-ylurea.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)phenyl]-3-quinolin-6-ylurea
PubChem CID66610837
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name1-[4-(benzenesulfonyl)phenyl]-3-quinolin-6-ylurea
SMILESO=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1ccc2ncccc2c1
InChIInChI=1S/C22H17N3O3S/c26-22(25-18-10-13-21-16(15-18)5-4-14-23-21)24-17-8-11-20(12-9-17)29(27,28)19-6-2-1-3-7-19/h1-15H,(H2,24,25,26)
InChIKeyGBDZNROYFJOPND-UHFFFAOYSA-N
XLogP4.71
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.71
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]-3-quinolin-6-ylurea?
The IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-quinolin-6-ylurea (CID 66610837) is 1-[4-(benzenesulfonyl)phenyl]-3-quinolin-6-ylurea.
What is the SMILES notation for 1-[4-(benzenesulfonyl)phenyl]-3-quinolin-6-ylurea?
The canonical SMILES for 1-[4-(benzenesulfonyl)phenyl]-3-quinolin-6-ylurea is O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1ccc2ncccc2c1.
What is the InChIKey of 1-[4-(benzenesulfonyl)phenyl]-3-quinolin-6-ylurea?
The InChIKey is GBDZNROYFJOPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-22(25-18-10-13-21-16(15-18)5-4-14-23-21)24-17-8-11-20(12-9-17)29(27,28)19-6-2-1-3-7-19/h1-15H,(H2,24,25,26).
What are the key properties of 1-[4-(benzenesulfonyl)phenyl]-3-quinolin-6-ylurea?
1-[4-(benzenesulfonyl)phenyl]-3-quinolin-6-ylurea has a molecular weight of 403.46 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)phenyl]-3-quinolin-6-ylurea is sourced from PubChem (CID 66610837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).