2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate

C26H30N4O8S — CID 59017101

IUPAC2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)NCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C26H30N4O8S/c1-17(2)23(31)37-15-13-27-25(33)29-19-5-9-21(10-6-19)39(35,36)22-11-7-20(8-12-22)30-26(34)28-14-16-38-24(32)18(3)4/h5-12H,1,3,13-16H2,2,4H3,(H2,27,29,33)(H2,28,30,34)
InChIKeyUQWSGLWYWFKRMT-UHFFFAOYSA-N
MW558.61 g/mol
LogP3.00
Rot. Bonds12

About 2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate

2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate (PubChem CID 59017101) has the molecular formula C26H30N4O8S and a molecular weight of 558.61 g/mol. Its IUPAC name is 2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate
PubChem CID59017101
Molecular FormulaC26H30N4O8S
Molecular Weight558.61 g/mol
Exact Mass558.18
IUPAC Name2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)NCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C26H30N4O8S/c1-17(2)23(31)37-15-13-27-25(33)29-19-5-9-21(10-6-19)39(35,36)22-11-7-20(8-12-22)30-26(34)28-14-16-38-24(32)18(3)4/h5-12H,1,3,13-16H2,2,4H3,(H2,27,29,33)(H2,28,30,34)
InChIKeyUQWSGLWYWFKRMT-UHFFFAOYSA-N
XLogP3.00
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid
CID 18668282
2-(pyrimidin-2-ylcarbamoylamino)ethyl 2-methylprop-2-enoate
CID 66827300
2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate
CID 22239251
2-[(4-sulfamoylphenyl)carbamoylamino]ethyl prop-2-enoate
CID 67140737
[(4-sulfamoylphenyl)carbamoylamino] 2-methylprop-2-enoate
CID 175278982
benzenesulfonylbenzene;4-[4-(dimethylamino)phenyl]sulfonyl-N,N-dimethylaniline;methane;2-methoxy-5-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,3-dimethylbenzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methyl 4-(4-methoxycarbonylphenyl)sulfonylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylbenzene;2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate;2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfonylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfonylphenyl] 2-methylprop-2-enoate
CID 159612718
2-[[4-(methylsulfamoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59974715
2-(4-methylanilino)ethyl 2-methylprop-2-enoate
CID 59166790
2-(4-acetamidophenoxy)ethyl 2-methylprop-2-enoate
CID 70603305
1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea
CID 47197998
2-[(methoxycarbonylamino)carbamoylamino]ethyl 2-methylprop-2-enoate
CID 166799947
N-[4-(4-acetamidophenyl)sulfonylphenyl]acetamide azide
CID 159711754

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate (CID 59017101) is 2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)NCCOC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of 2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is UQWSGLWYWFKRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O8S/c1-17(2)23(31)37-15-13-27-25(33)29-19-5-9-21(10-6-19)39(35,36)22-11-7-20(8-12-22)30-26(34)28-14-16-38-24(32)18(3)4/h5-12H,1,3,13-16H2,2,4H3,(H2,27,29,33)(H2,28,30,34).
What are the key properties of 2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate?
2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 558.61 g/mol, XLogP of 3.00, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59017101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).