ethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate

C22H29NO4S — CID 7044296

IUPACethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C[C@@H](NS(=O)(=O)c1c(C)c(C)cc(C)c1C)c1ccc(C)cc1
InChIInChI=1S/C22H29NO4S/c1-7-27-21(24)13-20(19-10-8-14(2)9-11-19)23-28(25,26)22-17(5)15(3)12-16(4)18(22)6/h8-12,20,23H,7,13H2,1-6H3/t20-/m1/s1
InChIKeyIWXGLEASQJVRGU-HXUWFJFHSA-N
MW403.54 g/mol
LogP4.20
Rot. Bonds7

About ethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate

ethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate (PubChem CID 7044296) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is ethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
PubChem CID7044296
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Nameethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C[C@@H](NS(=O)(=O)c1c(C)c(C)cc(C)c1C)c1ccc(C)cc1
InChIInChI=1S/C22H29NO4S/c1-7-27-21(24)13-20(19-10-8-14(2)9-11-19)23-28(25,26)22-17(5)15(3)12-16(4)18(22)6/h8-12,20,23H,7,13H2,1-6H3/t20-/m1/s1
InChIKeyIWXGLEASQJVRGU-HXUWFJFHSA-N
XLogP4.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7045147
ethyl (3R)-3-[(2,4-dichloro-3-methylphenyl)sulfonylamino]-3-(4-methylphenyl)propanoate
CID 40844974
ethyl (3R)-3-[(2,5-diethoxyphenyl)sulfonylamino]-3-(4-methylphenyl)propanoate
CID 41092589
ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164861943
ethyl 3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164862354
ethyl (3S)-3-[(4-ethoxynaphthalen-1-yl)sulfonylamino]-3-(4-methylphenyl)propanoate
CID 40844788
ethyl (3R)-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(4-methylphenyl)propanoate
CID 40884931
ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
CID 102079264
N-[1-(4-ethoxyphenyl)ethyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22204794
ethyl 3-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]propanoate
CID 46336601
3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 3788458

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate (CID 7044296) is ethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate is CCOC(=O)C[C@@H](NS(=O)(=O)c1c(C)c(C)cc(C)c1C)c1ccc(C)cc1.
What is the InChIKey of ethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate?
The InChIKey is IWXGLEASQJVRGU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-7-27-21(24)13-20(19-10-8-14(2)9-11-19)23-28(25,26)22-17(5)15(3)12-16(4)18(22)6/h8-12,20,23H,7,13H2,1-6H3/t20-/m1/s1.
What are the key properties of ethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate?
ethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate has a molecular weight of 403.54 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7044296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).