2-methyl-N-(4-methylphenyl)sulfonylprop-2-enamide;[4-[(4-methylphenyl)sulfonylsulfamoyl]phenyl] 2-methylprop-2-enoate;[4-(methylsulfonylsulfamoyl)phenyl] 2-methylprop-2-enoate

C39H43N3O15S5 — CID 161364491

IUPAC2-methyl-N-(4-methylphenyl)sulfonylprop-2-enamide;[4-[(4-methylphenyl)sulfonylsulfamoyl]phenyl] 2-methylprop-2-enoate;[4-(methylsulfonylsulfamoyl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)NS(=O)(=O)c1ccc(C)cc1.C=C(C)C(=O)Oc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.C=C(C)C(=O)Oc1ccc(S(=O)(=O)NS(C)(=O)=O)cc1
InChIInChI=1S/C17H17NO6S2.C11H13NO6S2.C11H13NO3S/c1-12(2)17(19)24-14-6-10-16(11-7-14)26(22,23)18-25(20,21)15-8-4-13(3)5-9-15;1-8(2)11(13)18-9-4-6-10(7-5-9)20(16,17)12-19(3,14)15;1-8(2)11(13)12-16(14,15)10-6-4-9(3)5-7-10/h4-11,18H,1H2,2-3H3;4-7,12H,1H2,2-3H3;4-7H,1H2,2-3H3,(H,12,13)
InChIKeyVPQDDUBSDPKYBI-UHFFFAOYSA-N
MW954.11 g/mol
LogP3.93
Rot. Bonds14

About 2-methyl-N-(4-methylphenyl)sulfonylprop-2-enamide;[4-[(4-methylphenyl)sulfonylsulfamoyl]phenyl] 2-methylprop-2-enoate;[4-(methylsulfonylsulfamoyl)phenyl] 2-methylprop-2-enoate

2-methyl-N-(4-methylphenyl)sulfonylprop-2-enamide;[4-[(4-methylphenyl)sulfonylsulfamoyl]phenyl] 2-methylprop-2-enoate;[4-(methylsulfonylsulfamoyl)phenyl] 2-methylprop-2-enoate (PubChem CID 161364491) has the molecular formula C39H43N3O15S5 and a molecular weight of 954.11 g/mol. Its IUPAC name is 2-methyl-N-(4-methylphenyl)sulfonylprop-2-enamide;[4-[(4-methylphenyl)sulfonylsulfamoyl]phenyl] 2-methylprop-2-enoate;[4-(methylsulfonylsulfamoyl)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-methyl-N-(4-methylphenyl)sulfonylprop-2-enamide;[4-[(4-methylphenyl)sulfonylsulfamoyl]phenyl] 2-methylprop-2-enoate;[4-(methylsulfonylsulfamoyl)phenyl] 2-methylprop-2-enoate
PubChem CID161364491
Molecular FormulaC39H43N3O15S5
Molecular Weight954.11 g/mol
Exact Mass953.13
IUPAC Name2-methyl-N-(4-methylphenyl)sulfonylprop-2-enamide;[4-[(4-methylphenyl)sulfonylsulfamoyl]phenyl] 2-methylprop-2-enoate;[4-(methylsulfonylsulfamoyl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)NS(=O)(=O)c1ccc(C)cc1.C=C(C)C(=O)Oc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.C=C(C)C(=O)Oc1ccc(S(=O)(=O)NS(C)(=O)=O)cc1
InChIInChI=1S/C17H17NO6S2.C11H13NO6S2.C11H13NO3S/c1-12(2)17(19)24-14-6-10-16(11-7-14)26(22,23)18-25(20,21)15-8-4-13(3)5-9-15;1-8(2)11(13)18-9-4-6-10(7-5-9)20(16,17)12-19(3,14)15;1-8(2)11(13)12-16(14,15)10-6-4-9(3)5-7-10/h4-11,18H,1H2,2-3H3;4-7,12H,1H2,2-3H3;4-7H,1H2,2-3H3,(H,12,13)
InChIKeyVPQDDUBSDPKYBI-UHFFFAOYSA-N
XLogP3.93
TPSA276.46 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.11
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[4-(fluoromethylsulfonylsulfamoyl)phenyl] 2-methylprop-2-enoate
CID 118011510
N-(benzenesulfonyl)-2-methylprop-2-enamide
CID 15084877
[4-(dimethylsulfamoyl)phenyl] 2-methylprop-2-enoate
CID 68577631
[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl] acetate
CID 69350721
2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide
CID 54560302
2-methyl-N'-[4-[4-[(2-methylprop-2-enoylamino)sulfamoyl]phenoxy]phenyl]sulfonylprop-2-enehydrazide
CID 102109710
(4-methylphenyl)sulfonylurea;urea
CID 160676948
[4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118147467
[3-[[(E)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoyl]amino]phenyl] 2-methylprop-2-enoate
CID 67580802
ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate
CID 88828643
2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 18668318
4-methoxy-N-(1-methoxyethenyl)benzenesulfonamide
CID 117059157

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-methylphenyl)sulfonylprop-2-enamide;[4-[(4-methylphenyl)sulfonylsulfamoyl]phenyl] 2-methylprop-2-enoate;[4-(methylsulfonylsulfamoyl)phenyl] 2-methylprop-2-enoate?
The IUPAC name of 2-methyl-N-(4-methylphenyl)sulfonylprop-2-enamide;[4-[(4-methylphenyl)sulfonylsulfamoyl]phenyl] 2-methylprop-2-enoate;[4-(methylsulfonylsulfamoyl)phenyl] 2-methylprop-2-enoate (CID 161364491) is 2-methyl-N-(4-methylphenyl)sulfonylprop-2-enamide;[4-[(4-methylphenyl)sulfonylsulfamoyl]phenyl] 2-methylprop-2-enoate;[4-(methylsulfonylsulfamoyl)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for 2-methyl-N-(4-methylphenyl)sulfonylprop-2-enamide;[4-[(4-methylphenyl)sulfonylsulfamoyl]phenyl] 2-methylprop-2-enoate;[4-(methylsulfonylsulfamoyl)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for 2-methyl-N-(4-methylphenyl)sulfonylprop-2-enamide;[4-[(4-methylphenyl)sulfonylsulfamoyl]phenyl] 2-methylprop-2-enoate;[4-(methylsulfonylsulfamoyl)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)NS(=O)(=O)c1ccc(C)cc1.C=C(C)C(=O)Oc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.C=C(C)C(=O)Oc1ccc(S(=O)(=O)NS(C)(=O)=O)cc1.
What is the InChIKey of 2-methyl-N-(4-methylphenyl)sulfonylprop-2-enamide;[4-[(4-methylphenyl)sulfonylsulfamoyl]phenyl] 2-methylprop-2-enoate;[4-(methylsulfonylsulfamoyl)phenyl] 2-methylprop-2-enoate?
The InChIKey is VPQDDUBSDPKYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S2.C11H13NO6S2.C11H13NO3S/c1-12(2)17(19)24-14-6-10-16(11-7-14)26(22,23)18-25(20,21)15-8-4-13(3)5-9-15;1-8(2)11(13)18-9-4-6-10(7-5-9)20(16,17)12-19(3,14)15;1-8(2)11(13)12-16(14,15)10-6-4-9(3)5-7-10/h4-11,18H,1H2,2-3H3;4-7,12H,1H2,2-3H3;4-7H,1H2,2-3H3,(H,12,13).
What are the key properties of 2-methyl-N-(4-methylphenyl)sulfonylprop-2-enamide;[4-[(4-methylphenyl)sulfonylsulfamoyl]phenyl] 2-methylprop-2-enoate;[4-(methylsulfonylsulfamoyl)phenyl] 2-methylprop-2-enoate?
2-methyl-N-(4-methylphenyl)sulfonylprop-2-enamide;[4-[(4-methylphenyl)sulfonylsulfamoyl]phenyl] 2-methylprop-2-enoate;[4-(methylsulfonylsulfamoyl)phenyl] 2-methylprop-2-enoate has a molecular weight of 954.11 g/mol, XLogP of 3.93, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-methylphenyl)sulfonylprop-2-enamide;[4-[(4-methylphenyl)sulfonylsulfamoyl]phenyl] 2-methylprop-2-enoate;[4-(methylsulfonylsulfamoyl)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 161364491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).