1-[4-(benzenesulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea

C18H16N4O3S — CID 71654717

IUPAC1-[4-(benzenesulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea
SMILESO=C(NCc1cncnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H16N4O3S/c23-18(21-12-14-10-19-13-20-11-14)22-15-6-8-17(9-7-15)26(24,25)16-4-2-1-3-5-16/h1-11,13H,12H2,(H2,21,22,23)
InChIKeyLUKGDWAOTYXHEM-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.63
Rot. Bonds5

About 1-[4-(benzenesulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea

1-[4-(benzenesulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea (PubChem CID 71654717) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea
PubChem CID71654717
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name1-[4-(benzenesulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea
SMILESO=C(NCc1cncnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H16N4O3S/c23-18(21-12-14-10-19-13-20-11-14)22-15-6-8-17(9-7-15)26(24,25)16-4-2-1-3-5-16/h1-11,13H,12H2,(H2,21,22,23)
InChIKeyLUKGDWAOTYXHEM-UHFFFAOYSA-N
XLogP2.63
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea?
The IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea (CID 71654717) is 1-[4-(benzenesulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea.
What is the SMILES notation for 1-[4-(benzenesulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea?
The canonical SMILES for 1-[4-(benzenesulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea is O=C(NCc1cncnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[4-(benzenesulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea?
The InChIKey is LUKGDWAOTYXHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c23-18(21-12-14-10-19-13-20-11-14)22-15-6-8-17(9-7-15)26(24,25)16-4-2-1-3-5-16/h1-11,13H,12H2,(H2,21,22,23).
What are the key properties of 1-[4-(benzenesulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea?
1-[4-(benzenesulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea has a molecular weight of 368.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea is sourced from PubChem (CID 71654717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).