1-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C23H25N3O4S — CID 66610953

IUPAC1-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1ccc(C(C)C)cc1S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C23H25N3O4S/c1-16(2)18-6-11-21(30-3)22(13-18)31(28,29)20-9-7-19(8-10-20)26-23(27)25-15-17-5-4-12-24-14-17/h4-14,16H,15H2,1-3H3,(H2,25,26,27)
InChIKeyJQUXTMWOYQGVCC-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.37
Rot. Bonds7

About 1-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610953) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610953
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name1-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1ccc(C(C)C)cc1S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C23H25N3O4S/c1-16(2)18-6-11-21(30-3)22(13-18)31(28,29)20-9-7-19(8-10-20)26-23(27)25-15-17-5-4-12-24-14-17/h4-14,16H,15H2,1-3H3,(H2,25,26,27)
InChIKeyJQUXTMWOYQGVCC-UHFFFAOYSA-N
XLogP4.37
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610953) is 1-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is COc1ccc(C(C)C)cc1S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is JQUXTMWOYQGVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-16(2)18-6-11-21(30-3)22(13-18)31(28,29)20-9-7-19(8-10-20)26-23(27)25-15-17-5-4-12-24-14-17/h4-14,16H,15H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 439.54 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).