ethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate

C29H34N2O7S — CID 76742153

IUPACethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(Oc2ccc(NS(C)(=O)=O)cc2CN(C(=O)OC)C(C)Cc2ccccc2)c1
InChIInChI=1S/C29H34N2O7S/c1-5-37-28(32)18-23-12-9-13-26(17-23)38-27-15-14-25(30-39(4,34)35)19-24(27)20-31(29(33)36-3)21(2)16-22-10-7-6-8-11-22/h6-15,17,19,21,30H,5,16,18,20H2,1-4H3
InChIKeyXRPQJNXRNHKEPL-UHFFFAOYSA-N
MW554.67 g/mol
LogP5.16
Rot. Bonds12

About ethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate

ethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate (PubChem CID 76742153) has the molecular formula C29H34N2O7S and a molecular weight of 554.67 g/mol. Its IUPAC name is ethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate
PubChem CID76742153
Molecular FormulaC29H34N2O7S
Molecular Weight554.67 g/mol
Exact Mass554.21
IUPAC Nameethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(Oc2ccc(NS(C)(=O)=O)cc2CN(C(=O)OC)C(C)Cc2ccccc2)c1
InChIInChI=1S/C29H34N2O7S/c1-5-37-28(32)18-23-12-9-13-26(17-23)38-27-15-14-25(30-39(4,34)35)19-24(27)20-31(29(33)36-3)21(2)16-22-10-7-6-8-11-22/h6-15,17,19,21,30H,5,16,18,20H2,1-4H3
InChIKeyXRPQJNXRNHKEPL-UHFFFAOYSA-N
XLogP5.16
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate with MolForge

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Related Compounds

2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid
CID 44538030
ethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate
CID 76742156
2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid
CID 66875220
2-[3-[4-[acetyl(methyl)amino]-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]propanoic acid
CID 75044679
ethyl 2-[3-[2-(aminomethyl)phenoxy]phenyl]acetate
CID 54494277
ethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate
CID 66875351
methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
CID 58288530
ethyl 2-[3-(methanesulfonamido)phenoxy]acetate
CID 60749083
methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate
CID 67347603
ethyl 2-phenylacetate
CID 7590
(2S,3S)-2-[[3-(2-ethoxy-2-oxoethyl)phenyl]sulfonylamino]-3-methylpentanoic acid
CID 120968725
2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132627426

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate (CID 76742153) is ethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate is CCOC(=O)Cc1cccc(Oc2ccc(NS(C)(=O)=O)cc2CN(C(=O)OC)C(C)Cc2ccccc2)c1.
What is the InChIKey of ethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate?
The InChIKey is XRPQJNXRNHKEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O7S/c1-5-37-28(32)18-23-12-9-13-26(17-23)38-27-15-14-25(30-39(4,34)35)19-24(27)20-31(29(33)36-3)21(2)16-22-10-7-6-8-11-22/h6-15,17,19,21,30H,5,16,18,20H2,1-4H3.
What are the key properties of ethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate?
ethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate has a molecular weight of 554.67 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate is sourced from PubChem (CID 76742153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).