ethyl 3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate

C31H32N2O4S — CID 78134123

IUPACethyl 3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)(NCc1ccccc1)C(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32N2O4S/c1-2-37-30(34)31(23-25-15-7-3-8-16-25,32-24-26-17-9-4-10-18-26)29(27-19-11-5-12-20-27)33-38(35,36)28-21-13-6-14-22-28/h3-22,29,32-33H,2,23-24H2,1H3
InChIKeyHOMZOGKAZYFKFT-UHFFFAOYSA-N
MW528.67 g/mol
LogP5.04
Rot. Bonds12

About ethyl 3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate

ethyl 3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate (PubChem CID 78134123) has the molecular formula C31H32N2O4S and a molecular weight of 528.67 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate
PubChem CID78134123
Molecular FormulaC31H32N2O4S
Molecular Weight528.67 g/mol
Exact Mass528.21
IUPAC Nameethyl 3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)(NCc1ccccc1)C(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32N2O4S/c1-2-37-30(34)31(23-25-15-7-3-8-16-25,32-24-26-17-9-4-10-18-26)29(27-19-11-5-12-20-27)33-38(35,36)28-21-13-6-14-22-28/h3-22,29,32-33H,2,23-24H2,1H3
InChIKeyHOMZOGKAZYFKFT-UHFFFAOYSA-N
XLogP5.04
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R,3R)-3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate
CID 71615001
ethyl (2R,3S)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 71614605
ethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 71615190
methyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 71614799
dimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate
CID 138976216
ethyl (2R,3S)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375482
ethyl (2S,3R)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375481
ethyl 2-amino-2-(benzenesulfonamido)propanoate
CID 57069494
ethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate
CID 11279844
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
ethyl 2-[(4-tert-butylphenyl)sulfonylamino]-2-phenylacetate
CID 5009964
N-(2,2,2-trichloro-1-phenylethyl)benzenesulfonamide
CID 11760285

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate?
The IUPAC name of ethyl 3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate (CID 78134123) is ethyl 3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate?
The canonical SMILES for ethyl 3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)(NCc1ccccc1)C(NS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate?
The InChIKey is HOMZOGKAZYFKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4S/c1-2-37-30(34)31(23-25-15-7-3-8-16-25,32-24-26-17-9-4-10-18-26)29(27-19-11-5-12-20-27)33-38(35,36)28-21-13-6-14-22-28/h3-22,29,32-33H,2,23-24H2,1H3.
What are the key properties of ethyl 3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate?
ethyl 3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate has a molecular weight of 528.67 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate is sourced from PubChem (CID 78134123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).