1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea

C28H25F2N3O4S — CID 118950725

IUPAC1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea
SMILESCOc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)c2ccccc2C)cc1
InChIInChI=1S/C28H25F2N3O4S/c1-18-6-3-4-8-26(18)38(35,36)33-28(34)32-25(16-19-14-21(29)17-22(30)15-19)27-24(7-5-13-31-27)20-9-11-23(37-2)12-10-20/h3-15,17,25H,16H2,1-2H3,(H2,32,33,34)/t25-/m0/s1
InChIKeyJOKAHLMUEKNUMN-VWLOTQADSA-N
MW537.59 g/mol
LogP5.32
Rot. Bonds8

About 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea

1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea (PubChem CID 118950725) has the molecular formula C28H25F2N3O4S and a molecular weight of 537.59 g/mol. Its IUPAC name is 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea
PubChem CID118950725
Molecular FormulaC28H25F2N3O4S
Molecular Weight537.59 g/mol
Exact Mass537.15
IUPAC Name1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea
SMILESCOc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)c2ccccc2C)cc1
InChIInChI=1S/C28H25F2N3O4S/c1-18-6-3-4-8-26(18)38(35,36)33-28(34)32-25(16-19-14-21(29)17-22(30)15-19)27-24(7-5-13-31-27)20-9-11-23(37-2)12-10-20/h3-15,17,25H,16H2,1-2H3,(H2,32,33,34)/t25-/m0/s1
InChIKeyJOKAHLMUEKNUMN-VWLOTQADSA-N
XLogP5.32
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea?
The IUPAC name of 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea (CID 118950725) is 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea is COc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)c2ccccc2C)cc1.
What is the InChIKey of 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea?
The InChIKey is JOKAHLMUEKNUMN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25F2N3O4S/c1-18-6-3-4-8-26(18)38(35,36)33-28(34)32-25(16-19-14-21(29)17-22(30)15-19)27-24(7-5-13-31-27)20-9-11-23(37-2)12-10-20/h3-15,17,25H,16H2,1-2H3,(H2,32,33,34)/t25-/m0/s1.
What are the key properties of 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea?
1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea has a molecular weight of 537.59 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea is sourced from PubChem (CID 118950725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).