ethyl (3R)-3-[(2,5-diethoxyphenyl)sulfonylamino]-3-(4-methylphenyl)propanoate

C22H29NO6S — CID 41092589

IUPACethyl (3R)-3-[(2,5-diethoxyphenyl)sulfonylamino]-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)C[C@@H](NS(=O)(=O)c1cc(OCC)ccc1OCC)c1ccc(C)cc1
InChIInChI=1S/C22H29NO6S/c1-5-27-18-12-13-20(28-6-2)21(14-18)30(25,26)23-19(15-22(24)29-7-3)17-10-8-16(4)9-11-17/h8-14,19,23H,5-7,15H2,1-4H3/t19-/m1/s1
InChIKeyRNIAVFSNBKXXBK-LJQANCHMSA-N
MW435.54 g/mol
LogP3.77
Rot. Bonds11

About ethyl (3R)-3-[(2,5-diethoxyphenyl)sulfonylamino]-3-(4-methylphenyl)propanoate

ethyl (3R)-3-[(2,5-diethoxyphenyl)sulfonylamino]-3-(4-methylphenyl)propanoate (PubChem CID 41092589) has the molecular formula C22H29NO6S and a molecular weight of 435.54 g/mol. Its IUPAC name is ethyl (3R)-3-[(2,5-diethoxyphenyl)sulfonylamino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(2,5-diethoxyphenyl)sulfonylamino]-3-(4-methylphenyl)propanoate
PubChem CID41092589
Molecular FormulaC22H29NO6S
Molecular Weight435.54 g/mol
Exact Mass435.17
IUPAC Nameethyl (3R)-3-[(2,5-diethoxyphenyl)sulfonylamino]-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)C[C@@H](NS(=O)(=O)c1cc(OCC)ccc1OCC)c1ccc(C)cc1
InChIInChI=1S/C22H29NO6S/c1-5-27-18-12-13-20(28-6-2)21(14-18)30(25,26)23-19(15-22(24)29-7-3)17-10-8-16(4)9-11-17/h8-14,19,23H,5-7,15H2,1-4H3/t19-/m1/s1
InChIKeyRNIAVFSNBKXXBK-LJQANCHMSA-N
XLogP3.77
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7045147
ethyl (3S)-3-[(4-ethoxynaphthalen-1-yl)sulfonylamino]-3-(4-methylphenyl)propanoate
CID 40844788
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
ethyl (3R)-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(4-methylphenyl)propanoate
CID 40884931
ethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 7044296
3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 3788458
ethyl (3R)-3-[(2,4-dichloro-3-methylphenyl)sulfonylamino]-3-(4-methylphenyl)propanoate
CID 40844974
ethyl 3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164862354
ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164861943
ethyl 3-[(2,5-dichloro-4-methoxyphenyl)sulfonylamino]-3-(4-methoxyphenyl)propanoate
CID 3952917
ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 7045180
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 1271809

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2,5-diethoxyphenyl)sulfonylamino]-3-(4-methylphenyl)propanoate?
The IUPAC name of ethyl (3R)-3-[(2,5-diethoxyphenyl)sulfonylamino]-3-(4-methylphenyl)propanoate (CID 41092589) is ethyl (3R)-3-[(2,5-diethoxyphenyl)sulfonylamino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-[(2,5-diethoxyphenyl)sulfonylamino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-[(2,5-diethoxyphenyl)sulfonylamino]-3-(4-methylphenyl)propanoate is CCOC(=O)C[C@@H](NS(=O)(=O)c1cc(OCC)ccc1OCC)c1ccc(C)cc1.
What is the InChIKey of ethyl (3R)-3-[(2,5-diethoxyphenyl)sulfonylamino]-3-(4-methylphenyl)propanoate?
The InChIKey is RNIAVFSNBKXXBK-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29NO6S/c1-5-27-18-12-13-20(28-6-2)21(14-18)30(25,26)23-19(15-22(24)29-7-3)17-10-8-16(4)9-11-17/h8-14,19,23H,5-7,15H2,1-4H3/t19-/m1/s1.
What are the key properties of ethyl (3R)-3-[(2,5-diethoxyphenyl)sulfonylamino]-3-(4-methylphenyl)propanoate?
ethyl (3R)-3-[(2,5-diethoxyphenyl)sulfonylamino]-3-(4-methylphenyl)propanoate has a molecular weight of 435.54 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(2,5-diethoxyphenyl)sulfonylamino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 41092589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).