N-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

C24H26I2N2O4S2 — CID 102357733

IUPACN-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(/C(I)=C\C=C(\I)N(CC=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H26I2N2O4S2/c1-5-17-27(33(29,30)21-11-7-19(3)8-12-21)23(25)15-16-24(26)28(18-6-2)34(31,32)22-13-9-20(4)10-14-22/h5-16H,1-2,17-18H2,3-4H3/b23-15-,24-16-
InChIKeyRTTNEUSPCDBJFE-MPKYGIEOSA-N
MW724.42 g/mol
LogP5.91
Rot. Bonds11

About N-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

N-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 102357733) has the molecular formula C24H26I2N2O4S2 and a molecular weight of 724.42 g/mol. Its IUPAC name is N-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID102357733
Molecular FormulaC24H26I2N2O4S2
Molecular Weight724.42 g/mol
Exact Mass723.94
IUPAC NameN-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(/C(I)=C\C=C(\I)N(CC=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H26I2N2O4S2/c1-5-17-27(33(29,30)21-11-7-19(3)8-12-21)23(25)15-16-24(26)28(18-6-2)34(31,32)22-13-9-20(4)10-14-22/h5-16H,1-2,17-18H2,3-4H3/b23-15-,24-16-
InChIKeyRTTNEUSPCDBJFE-MPKYGIEOSA-N
XLogP5.91
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.42
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
CID 102089023
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
CID 4740986
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate
CID 44632313
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
N-(2,2-dimethyl-3-oxopropyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 10494105
2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-oct-7-enylacetamide
CID 10741129
methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate
CID 102471626
4-methyl-N-[(E)-pent-2-en-4-ynyl]-N-prop-2-enylbenzenesulfonamide
CID 102262070
ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate
CID 135087133
3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea
CID 4628428

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (CID 102357733) is N-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is C=CCN(/C(I)=C\C=C(\I)N(CC=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is RTTNEUSPCDBJFE-MPKYGIEOSA-N. The full InChI is InChI=1S/C24H26I2N2O4S2/c1-5-17-27(33(29,30)21-11-7-19(3)8-12-21)23(25)15-16-24(26)28(18-6-2)34(31,32)22-13-9-20(4)10-14-22/h5-16H,1-2,17-18H2,3-4H3/b23-15-,24-16-.
What are the key properties of N-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
N-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 724.42 g/mol, XLogP of 5.91, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 102357733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).