N-[7-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide

C24H27BrN2O6S — CID 90691766

IUPACN-[7-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2cc3c(Br)ccc(NC(=O)C4CC4)c3c2O)ccc1OC
InChIInChI=1S/C24H27BrN2O6S/c1-4-33-21-11-15(7-10-20(21)32-2)19(13-34(3,30)31)27-12-16-17(25)8-9-18(22(16)24(27)29)26-23(28)14-5-6-14/h7-12,14,19,29H,4-6,13H2,1-3H3,(H,26,28)/t19-/m1/s1
InChIKeyZKTBJQSVALFMOR-LJQANCHMSA-N
MW551.46 g/mol
LogP4.50
Rot. Bonds9

About N-[7-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide

N-[7-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide (PubChem CID 90691766) has the molecular formula C24H27BrN2O6S and a molecular weight of 551.46 g/mol. Its IUPAC name is N-[7-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
PubChem CID90691766
Molecular FormulaC24H27BrN2O6S
Molecular Weight551.46 g/mol
Exact Mass550.08
IUPAC NameN-[7-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2cc3c(Br)ccc(NC(=O)C4CC4)c3c2O)ccc1OC
InChIInChI=1S/C24H27BrN2O6S/c1-4-33-21-11-15(7-10-20(21)32-2)19(13-34(3,30)31)27-12-16-17(25)8-9-18(22(16)24(27)29)26-23(28)14-5-6-14/h7-12,14,19,29H,4-6,13H2,1-3H3,(H,26,28)/t19-/m1/s1
InChIKeyZKTBJQSVALFMOR-LJQANCHMSA-N
XLogP4.50
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[7-chloro-2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 91475842
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxypropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 91388261
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 91105466
N-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 90718483
N-[5-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;N-[5-deuterio-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 159027135
N-[2-[(1S)-1-[3-ethoxy-4-(trideuteriomethoxy)phenyl]-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]cyclopropanecarboxamide
CID 153454940
N-[2-acetyl-3-[[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 129105920
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 58620213
N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 10413688
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1,2-benzothiazol-4-yl]acetamide
CID 146333384
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068
3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid
CID 22177176

Frequently Asked Questions

What is the IUPAC name of N-[7-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide (CID 90691766) is N-[7-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide is CCOc1cc([C@@H](CS(C)(=O)=O)n2cc3c(Br)ccc(NC(=O)C4CC4)c3c2O)ccc1OC.
What is the InChIKey of N-[7-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?
The InChIKey is ZKTBJQSVALFMOR-LJQANCHMSA-N. The full InChI is InChI=1S/C24H27BrN2O6S/c1-4-33-21-11-15(7-10-20(21)32-2)19(13-34(3,30)31)27-12-16-17(25)8-9-18(22(16)24(27)29)26-23(28)14-5-6-14/h7-12,14,19,29H,4-6,13H2,1-3H3,(H,26,28)/t19-/m1/s1.
What are the key properties of N-[7-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?
N-[7-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide has a molecular weight of 551.46 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 90691766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).