N-[2-acetyl-3-[[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]amino]methyl]phenyl]cyclopropanecarboxamide

C25H32N2O6S — CID 129105920

IUPACN-[2-acetyl-3-[[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]amino]methyl]phenyl]cyclopropanecarboxamide
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)NCc2cccc(NC(=O)C3CC3)c2C(C)=O)ccc1OC
InChIInChI=1S/C25H32N2O6S/c1-5-33-23-13-18(11-12-22(23)32-3)21(15-34(4,30)31)26-14-19-7-6-8-20(24(19)16(2)28)27-25(29)17-9-10-17/h6-8,11-13,17,21,26H,5,9-10,14-15H2,1-4H3,(H,27,29)/t21-/m1/s1
InChIKeyHTMKCXHTQPTIJV-OAQYLSRUSA-N
MW488.61 g/mol
LogP3.52
Rot. Bonds12

About N-[2-acetyl-3-[[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]amino]methyl]phenyl]cyclopropanecarboxamide

N-[2-acetyl-3-[[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]amino]methyl]phenyl]cyclopropanecarboxamide (PubChem CID 129105920) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[2-acetyl-3-[[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]amino]methyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-acetyl-3-[[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]amino]methyl]phenyl]cyclopropanecarboxamide
PubChem CID129105920
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC NameN-[2-acetyl-3-[[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]amino]methyl]phenyl]cyclopropanecarboxamide
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)NCc2cccc(NC(=O)C3CC3)c2C(C)=O)ccc1OC
InChIInChI=1S/C25H32N2O6S/c1-5-33-23-13-18(11-12-22(23)32-3)21(15-34(4,30)31)26-14-19-7-6-8-20(24(19)16(2)28)27-25(29)17-9-10-17/h6-8,11-13,17,21,26H,5,9-10,14-15H2,1-4H3,(H,27,29)/t21-/m1/s1
InChIKeyHTMKCXHTQPTIJV-OAQYLSRUSA-N
XLogP3.52
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[7-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 90691766
3-chloro-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine
CID 138734132
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 91105466
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxypropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 91388261
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)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 58620213
N-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 90718483
deuterioethane;N-[3-oxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-(trideuteriomethylsulfonyl)ethyl]-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 159044435
4-N-(2-ethoxyphenyl)-1-N-(2-methoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109151014
5-cyclopropyl-2-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]pyridine-2,3-diamine
CID 138710090
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

Frequently Asked Questions

What is the IUPAC name of N-[2-acetyl-3-[[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]amino]methyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-acetyl-3-[[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]amino]methyl]phenyl]cyclopropanecarboxamide (CID 129105920) is N-[2-acetyl-3-[[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]amino]methyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-acetyl-3-[[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]amino]methyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-acetyl-3-[[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]amino]methyl]phenyl]cyclopropanecarboxamide is CCOc1cc([C@@H](CS(C)(=O)=O)NCc2cccc(NC(=O)C3CC3)c2C(C)=O)ccc1OC.
What is the InChIKey of N-[2-acetyl-3-[[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]amino]methyl]phenyl]cyclopropanecarboxamide?
The InChIKey is HTMKCXHTQPTIJV-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-5-33-23-13-18(11-12-22(23)32-3)21(15-34(4,30)31)26-14-19-7-6-8-20(24(19)16(2)28)27-25(29)17-9-10-17/h6-8,11-13,17,21,26H,5,9-10,14-15H2,1-4H3,(H,27,29)/t21-/m1/s1.
What are the key properties of N-[2-acetyl-3-[[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]amino]methyl]phenyl]cyclopropanecarboxamide?
N-[2-acetyl-3-[[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]amino]methyl]phenyl]cyclopropanecarboxamide has a molecular weight of 488.61 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-acetyl-3-[[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]amino]methyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 129105920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).