methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate

C21H22ClNO4S — CID 54752221

IUPACmethyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate
SMILESC=CCN([C@@H](C(=C)C(=O)OC)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22ClNO4S/c1-5-14-23(28(25,26)19-12-6-15(2)7-13-19)20(16(3)21(24)27-4)17-8-10-18(22)11-9-17/h5-13,20H,1,3,14H2,2,4H3/t20-/m0/s1
InChIKeyQOCSDOLHGJZNIE-FQEVSTJZSA-N
MW419.93 g/mol
LogP4.30
Rot. Bonds8

About methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate

methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate (PubChem CID 54752221) has the molecular formula C21H22ClNO4S and a molecular weight of 419.93 g/mol. Its IUPAC name is methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate
PubChem CID54752221
Molecular FormulaC21H22ClNO4S
Molecular Weight419.93 g/mol
Exact Mass419.10
IUPAC Namemethyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate
SMILESC=CCN([C@@H](C(=C)C(=O)OC)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22ClNO4S/c1-5-14-23(28(25,26)19-12-6-15(2)7-13-19)20(16(3)21(24)27-4)17-8-10-18(22)11-9-17/h5-13,20H,1,3,14H2,2,4H3/t20-/m0/s1
InChIKeyQOCSDOLHGJZNIE-FQEVSTJZSA-N
XLogP4.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate
CID 101345783
methyl 2-[(4-chlorophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate
CID 11327868
ethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 54771217
methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate
CID 10496158
N-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 135064477
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
CID 4740986
methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate
CID 102471626
tert-butyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate
CID 154718920
ethyl 2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate
CID 24744602
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
methyl (E)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 24812919
N-[1-(4-chlorophenyl)-2-methoxyprop-2-enyl]-4-methylbenzenesulfonamide
CID 11302594

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate (CID 54752221) is methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate is C=CCN([C@@H](C(=C)C(=O)OC)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate?
The InChIKey is QOCSDOLHGJZNIE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22ClNO4S/c1-5-14-23(28(25,26)19-12-6-15(2)7-13-19)20(16(3)21(24)27-4)17-8-10-18(22)11-9-17/h5-13,20H,1,3,14H2,2,4H3/t20-/m0/s1.
What are the key properties of methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate?
methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate has a molecular weight of 419.93 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate is sourced from PubChem (CID 54752221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).