1-benzylsulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea

C23H24FN3O4S — CID 152523708

IUPAC1-benzylsulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)Cc2ccccc2)ccn1
InChIInChI=1S/C23H24FN3O4S/c1-15(2)19-12-18(24)13-20(17-9-10-25-21(11-17)31-3)22(19)26-23(28)27-32(29,30)14-16-7-5-4-6-8-16/h4-13,15H,14H2,1-3H3,(H2,26,27,28)
InChIKeyYIBOYDLTVKTNNT-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.67
Rot. Bonds7

About 1-benzylsulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea

1-benzylsulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea (PubChem CID 152523708) has the molecular formula C23H24FN3O4S and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-benzylsulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea.

Molecular Properties

Compound Name1-benzylsulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea
PubChem CID152523708
Molecular FormulaC23H24FN3O4S
Molecular Weight457.53 g/mol
Exact Mass457.15
IUPAC Name1-benzylsulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)Cc2ccccc2)ccn1
InChIInChI=1S/C23H24FN3O4S/c1-15(2)19-12-18(24)13-20(17-9-10-25-21(11-17)31-3)22(19)26-23(28)27-32(29,30)14-16-7-5-4-6-8-16/h4-13,15H,14H2,1-3H3,(H2,26,27,28)
InChIKeyYIBOYDLTVKTNNT-UHFFFAOYSA-N
XLogP4.67
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea?
The IUPAC name of 1-benzylsulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea (CID 152523708) is 1-benzylsulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea.
What is the SMILES notation for 1-benzylsulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea?
The canonical SMILES for 1-benzylsulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea is COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)Cc2ccccc2)ccn1.
What is the InChIKey of 1-benzylsulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea?
The InChIKey is YIBOYDLTVKTNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4S/c1-15(2)19-12-18(24)13-20(17-9-10-25-21(11-17)31-3)22(19)26-23(28)27-32(29,30)14-16-7-5-4-6-8-16/h4-13,15H,14H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-benzylsulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea?
1-benzylsulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea has a molecular weight of 457.53 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea is sourced from PubChem (CID 152523708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).