ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate

C60H62F4N2O8S2 — CID 139188616

IUPACethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)C[C@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)CC1=C(c1ccccc1)c1ccccc1.CCOC(=O)C(F)(F)C[C@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)CC1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/2C30H31F2NO4S/c2*1-4-37-28(34)30(31,32)20-29(3)21-33(38(35,36)25-17-15-22(2)16-18-25)19-26(29)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h2*5-18H,4,19-21H2,1-3H3/t2*29-/m11/s1
InChIKeyMGSQCHOLGKGJRP-MHILQMAUSA-N
MW1079.29 g/mol
LogP12.19
Rot. Bonds16

About ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate

ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate (PubChem CID 139188616) has the molecular formula C60H62F4N2O8S2 and a molecular weight of 1079.29 g/mol. Its IUPAC name is ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate
PubChem CID139188616
Molecular FormulaC60H62F4N2O8S2
Molecular Weight1079.29 g/mol
Exact Mass1078.39
IUPAC Nameethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)C[C@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)CC1=C(c1ccccc1)c1ccccc1.CCOC(=O)C(F)(F)C[C@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)CC1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/2C30H31F2NO4S/c2*1-4-37-28(34)30(31,32)20-29(3)21-33(38(35,36)25-17-15-22(2)16-18-25)19-26(29)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h2*5-18H,4,19-21H2,1-3H3/t2*29-/m11/s1
InChIKeyMGSQCHOLGKGJRP-MHILQMAUSA-N
XLogP12.19
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.29
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-[4-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]-2-(2-methylphenyl)acetonitrile
CID 102359470
(4Z)-4-[chloro-(4-methoxyphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine
CID 164676701
ethyl 2,2-difluoro-3-[5-(4-fluorophenyl)-4-(2-iodoethyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-yl]propanoate
CID 162407162
(3S,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416864
[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanone
CID 101256658
ethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate
CID 159445983
4-benzhydrylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 25147239
(4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
CID 139092720
ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate
CID 15685356
ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3809262
(2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone
CID 155930859
[1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone
CID 102402865

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate (CID 139188616) is ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate is CCOC(=O)C(F)(F)C[C@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)CC1=C(c1ccccc1)c1ccccc1.CCOC(=O)C(F)(F)C[C@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)CC1=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate?
The InChIKey is MGSQCHOLGKGJRP-MHILQMAUSA-N. The full InChI is InChI=1S/2C30H31F2NO4S/c2*1-4-37-28(34)30(31,32)20-29(3)21-33(38(35,36)25-17-15-22(2)16-18-25)19-26(29)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h2*5-18H,4,19-21H2,1-3H3/t2*29-/m11/s1.
What are the key properties of ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate?
ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate has a molecular weight of 1079.29 g/mol, XLogP of 12.19, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate is sourced from PubChem (CID 139188616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).