4-[4-[(4-methylphenyl)sulfonylamino]phenyl]imino-4-oxidobut-2-enoate

C17H14N2O5S-2 — CID 4748967

IUPAC4-[4-[(4-methylphenyl)sulfonylamino]phenyl]imino-4-oxidobut-2-enoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(/N=C(\[O-])C=CC(=O)[O-])cc2)cc1
InChIInChI=1S/C17H16N2O5S/c1-12-2-8-15(9-3-12)25(23,24)19-14-6-4-13(5-7-14)18-16(20)10-11-17(21)22/h2-11,19H,1H3,(H,18,20)(H,21,22)/p-2
InChIKeyVZHMJEMUGJULJE-UHFFFAOYSA-L
MW358.38 g/mol
LogP0.49
Rot. Bonds6

About 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]imino-4-oxidobut-2-enoate

4-[4-[(4-methylphenyl)sulfonylamino]phenyl]imino-4-oxidobut-2-enoate (PubChem CID 4748967) has the molecular formula C17H14N2O5S-2 and a molecular weight of 358.38 g/mol. Its IUPAC name is 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]imino-4-oxidobut-2-enoate.

Molecular Properties

Compound Name4-[4-[(4-methylphenyl)sulfonylamino]phenyl]imino-4-oxidobut-2-enoate
PubChem CID4748967
Molecular FormulaC17H14N2O5S-2
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name4-[4-[(4-methylphenyl)sulfonylamino]phenyl]imino-4-oxidobut-2-enoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(/N=C(\[O-])C=CC(=O)[O-])cc2)cc1
InChIInChI=1S/C17H16N2O5S/c1-12-2-8-15(9-3-12)25(23,24)19-14-6-4-13(5-7-14)18-16(20)10-11-17(21)22/h2-11,19H,1H3,(H,18,20)(H,21,22)/p-2
InChIKeyVZHMJEMUGJULJE-UHFFFAOYSA-L
XLogP0.49
TPSA121.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-nitroguanidine
CID 3761015
4-azido-N-(4-methylphenyl)benzenesulfonamide
CID 150364782
(E)-N-hydroxy-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 10914552
methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate
CID 169362380
4-[(4-methylphenyl)sulfonylamino]benzamide
CID 837332
N-[4-[[4-(4-methylanilino)phenyl]sulfamoyl]phenyl]acetamide
CID 112986068
N-(4-methylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 2687815
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 66675687
3-chloro-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanamide
CID 94830981
4-[(4-methylphenyl)sulfonylamino]benzenecarboximidate
CID 4744543

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]imino-4-oxidobut-2-enoate?
The IUPAC name of 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]imino-4-oxidobut-2-enoate (CID 4748967) is 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]imino-4-oxidobut-2-enoate.
What is the SMILES notation for 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]imino-4-oxidobut-2-enoate?
The canonical SMILES for 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]imino-4-oxidobut-2-enoate is Cc1ccc(S(=O)(=O)Nc2ccc(/N=C(\[O-])C=CC(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]imino-4-oxidobut-2-enoate?
The InChIKey is VZHMJEMUGJULJE-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H16N2O5S/c1-12-2-8-15(9-3-12)25(23,24)19-14-6-4-13(5-7-14)18-16(20)10-11-17(21)22/h2-11,19H,1H3,(H,18,20)(H,21,22)/p-2.
What are the key properties of 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]imino-4-oxidobut-2-enoate?
4-[4-[(4-methylphenyl)sulfonylamino]phenyl]imino-4-oxidobut-2-enoate has a molecular weight of 358.38 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]imino-4-oxidobut-2-enoate is sourced from PubChem (CID 4748967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).