ethyl 2-[(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate

C29H29NO5S — CID 53230920

IUPACethyl 2-[(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1[C@@H](c2ccc(OC)cc2)C=C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H29NO5S/c1-5-35-29(31)21(3)28-26(22-13-15-24(34-4)16-14-22)19-27(23-9-7-6-8-10-23)30(28)36(32,33)25-17-11-20(2)12-18-25/h6-19,26,28H,3,5H2,1-2,4H3/t26-,28-/m1/s1
InChIKeyNHKCFXCTRFPYEQ-IXCJQBJRSA-N
MW503.62 g/mol
LogP5.32
Rot. Bonds8

About ethyl 2-[(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate

ethyl 2-[(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate (PubChem CID 53230920) has the molecular formula C29H29NO5S and a molecular weight of 503.62 g/mol. Its IUPAC name is ethyl 2-[(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate
PubChem CID53230920
Molecular FormulaC29H29NO5S
Molecular Weight503.62 g/mol
Exact Mass503.18
IUPAC Nameethyl 2-[(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1[C@@H](c2ccc(OC)cc2)C=C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H29NO5S/c1-5-35-29(31)21(3)28-26(22-13-15-24(34-4)16-14-22)19-27(23-9-7-6-8-10-23)30(28)36(32,33)25-17-11-20(2)12-18-25/h6-19,26,28H,3,5H2,1-2,4H3/t26-,28-/m1/s1
InChIKeyNHKCFXCTRFPYEQ-IXCJQBJRSA-N
XLogP5.32
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate
CID 53231030
ethyl 3-(4-methoxyphenyl)-8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294386
ethyl (3S,4S)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydropyridine-4-carboxylate
CID 139191932
diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 138967433
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
2-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]pent-1-en-3-one
CID 132538300
ethyl (E)-2-[(2S,3R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-3-phenylprop-2-enoate
CID 177447242
2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone
CID 132916667
ethyl 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 10811049
ethyl (2S,6S)-6-ethyl-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610202
ethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate
CID 101477415
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate (CID 53230920) is ethyl 2-[(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate is C=C(C(=O)OCC)[C@@H]1[C@@H](c2ccc(OC)cc2)C=C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate?
The InChIKey is NHKCFXCTRFPYEQ-IXCJQBJRSA-N. The full InChI is InChI=1S/C29H29NO5S/c1-5-35-29(31)21(3)28-26(22-13-15-24(34-4)16-14-22)19-27(23-9-7-6-8-10-23)30(28)36(32,33)25-17-11-20(2)12-18-25/h6-19,26,28H,3,5H2,1-2,4H3/t26-,28-/m1/s1.
What are the key properties of ethyl 2-[(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate?
ethyl 2-[(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate has a molecular weight of 503.62 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate is sourced from PubChem (CID 53230920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).