1-[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C20H18FN3O3S — CID 66609667

IUPAC1-[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCc1cc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)ccc1F
InChIInChI=1S/C20H18FN3O3S/c1-14-11-18(8-9-19(14)21)28(26,27)17-6-4-16(5-7-17)24-20(25)23-13-15-3-2-10-22-12-15/h2-12H,13H2,1H3,(H2,23,24,25)
InChIKeyMQNAPTYATWQASV-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.68
Rot. Bonds5

About 1-[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66609667) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66609667
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name1-[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCc1cc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)ccc1F
InChIInChI=1S/C20H18FN3O3S/c1-14-11-18(8-9-19(14)21)28(26,27)17-6-4-16(5-7-17)24-20(25)23-13-15-3-2-10-22-12-15/h2-12H,13H2,1H3,(H2,23,24,25)
InChIKeyMQNAPTYATWQASV-UHFFFAOYSA-N
XLogP3.68
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66609667) is 1-[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is Cc1cc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)ccc1F.
What is the InChIKey of 1-[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is MQNAPTYATWQASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-14-11-18(8-9-19(14)21)28(26,27)17-6-4-16(5-7-17)24-20(25)23-13-15-3-2-10-22-12-15/h2-12H,13H2,1H3,(H2,23,24,25).
What are the key properties of 1-[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 399.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66609667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).