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

C29H27F2N3O4S — CID 118950643

IUPAC1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea
SMILESCCOc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)c2ccccc2C)cc1
InChIInChI=1S/C29H27F2N3O4S/c1-3-38-24-12-10-21(11-13-24)25-8-6-14-32-28(25)26(17-20-15-22(30)18-23(31)16-20)33-29(35)34-39(36,37)27-9-5-4-7-19(27)2/h4-16,18,26H,3,17H2,1-2H3,(H2,33,34,35)/t26-/m0/s1
InChIKeyATGHUTMUPUGIEA-SANMLTNESA-N
MW551.62 g/mol
LogP5.71
Rot. Bonds9

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

1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea (PubChem CID 118950643) has the molecular formula C29H27F2N3O4S and a molecular weight of 551.62 g/mol. Its IUPAC name is 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea
PubChem CID118950643
Molecular FormulaC29H27F2N3O4S
Molecular Weight551.62 g/mol
Exact Mass551.17
IUPAC Name1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea
SMILESCCOc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)c2ccccc2C)cc1
InChIInChI=1S/C29H27F2N3O4S/c1-3-38-24-12-10-21(11-13-24)25-8-6-14-32-28(25)26(17-20-15-22(30)18-23(31)16-20)33-29(35)34-39(36,37)27-9-5-4-7-19(27)2/h4-16,18,26H,3,17H2,1-2H3,(H2,33,34,35)/t26-/m0/s1
InChIKeyATGHUTMUPUGIEA-SANMLTNESA-N
XLogP5.71
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea with MolForge

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Launch Full Analysis

Related Compounds

1-[(1R)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
CID 118950814
5-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 118950632
1-[2-(3,5-difluorophenyl)-2-[3-[4-[(dimethylamino)methyl]phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea
CID 118950703
(3S)-3-[3-(4-ethoxyphenyl)-2-pyridinyl]-4-(3-fluorophenyl)butanamide
CID 166571897
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoro-2-methyl-3H-inden-1-yl)acetamide
CID 157400907
2-(3-acetyl-2-methylindol-1-yl)-N-[2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide
CID 78035823
tert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 71204533
1-(2-chlorophenyl)sulfonyl-3-[(1S)-1-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea
CID 118950639
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-2-oxoquinolin-1-yl)acetamide
CID 129129750
1-[(1S)-1-[1-(4-methoxyphenyl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
CID 118950753
N-[2-(3,5-difluorophenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-2H-indazol-3-yl)acetamide
CID 135215711
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methyl-3-phenyl-1H-pyrazol-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71186771

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea?
The IUPAC name of 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea (CID 118950643) is 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea is CCOc1ccc(-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-ethoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea?
The InChIKey is ATGHUTMUPUGIEA-SANMLTNESA-N. The full InChI is InChI=1S/C29H27F2N3O4S/c1-3-38-24-12-10-21(11-13-24)25-8-6-14-32-28(25)26(17-20-15-22(30)18-23(31)16-20)33-29(35)34-39(36,37)27-9-5-4-7-19(27)2/h4-16,18,26H,3,17H2,1-2H3,(H2,33,34,35)/t26-/m0/s1.
What are the key properties of 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea?
1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea has a molecular weight of 551.62 g/mol, XLogP of 5.71, 9 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-ethoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea is sourced from PubChem (CID 118950643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).