ethyl 2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate

C21H29NO6S — CID 24744602

IUPACethyl 2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate
SMILESC=CCN([C@H](C(=C)C(=O)OCC)[C@H]1COC(C)(C)O1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H29NO6S/c1-7-13-22(29(24,25)17-11-9-15(3)10-12-17)19(16(4)20(23)26-8-2)18-14-27-21(5,6)28-18/h7,9-12,18-19H,1,4,8,13-14H2,2-3,5-6H3/t18-,19-/m1/s1
InChIKeyIDOVLZLXZJVNFN-RTBURBONSA-N
MW423.53 g/mol
LogP2.81
Rot. Bonds9

About ethyl 2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate

ethyl 2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate (PubChem CID 24744602) has the molecular formula C21H29NO6S and a molecular weight of 423.53 g/mol. Its IUPAC name is ethyl 2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate
PubChem CID24744602
Molecular FormulaC21H29NO6S
Molecular Weight423.53 g/mol
Exact Mass423.17
IUPAC Nameethyl 2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate
SMILESC=CCN([C@H](C(=C)C(=O)OCC)[C@H]1COC(C)(C)O1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H29NO6S/c1-7-13-22(29(24,25)17-11-9-15(3)10-12-17)19(16(4)20(23)26-8-2)18-14-27-21(5,6)28-18/h7,9-12,18-19H,1,4,8,13-14H2,2-3,5-6H3/t18-,19-/m1/s1
InChIKeyIDOVLZLXZJVNFN-RTBURBONSA-N
XLogP2.81
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 135064477
methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate
CID 54752221
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetic acid
CID 87094475
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid
CID 87094476
methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate
CID 10496158
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
CID 4740986
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid
CID 70091352
ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate
CID 135087133
methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate
CID 101345783
ethyl (E)-2-bromo-3-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]prop-2-enoate
CID 11705349
ethyl (E,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-triethylsilyloxybut-2-enoate
CID 135014806

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate (CID 24744602) is ethyl 2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate is C=CCN([C@H](C(=C)C(=O)OCC)[C@H]1COC(C)(C)O1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate?
The InChIKey is IDOVLZLXZJVNFN-RTBURBONSA-N. The full InChI is InChI=1S/C21H29NO6S/c1-7-13-22(29(24,25)17-11-9-15(3)10-12-17)19(16(4)20(23)26-8-2)18-14-27-21(5,6)28-18/h7,9-12,18-19H,1,4,8,13-14H2,2-3,5-6H3/t18-,19-/m1/s1.
What are the key properties of ethyl 2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate?
ethyl 2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate has a molecular weight of 423.53 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate is sourced from PubChem (CID 24744602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).