N-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide

C32H28N4O8S4 — CID 21240674

IUPACN-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2=CC(=NS(=O)(=O)c3ccccc3)/C(=N/S(=O)(=O)c3ccccc3)C=C2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H28N4O8S4/c1-23-13-17-27(18-14-23)47(41,42)35-31-21-29(33-45(37,38)25-9-5-3-6-10-25)30(34-46(39,40)26-11-7-4-8-12-26)22-32(31)36-48(43,44)28-19-15-24(2)16-20-28/h3-22,35-36H,1-2H3/b33-29+,34-30?
InChIKeyZXDSXNIQVVTOEC-SKVCKMSESA-N
MW724.86 g/mol
LogP4.00
Rot. Bonds10

About N-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide

N-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide (PubChem CID 21240674) has the molecular formula C32H28N4O8S4 and a molecular weight of 724.86 g/mol. Its IUPAC name is N-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide
PubChem CID21240674
Molecular FormulaC32H28N4O8S4
Molecular Weight724.86 g/mol
Exact Mass724.08
IUPAC NameN-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2=CC(=NS(=O)(=O)c3ccccc3)/C(=N/S(=O)(=O)c3ccccc3)C=C2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H28N4O8S4/c1-23-13-17-27(18-14-23)47(41,42)35-31-21-29(33-45(37,38)25-9-5-3-6-10-25)30(34-46(39,40)26-11-7-4-8-12-26)22-32(31)36-48(43,44)28-19-15-24(2)16-20-28/h3-22,35-36H,1-2H3/b33-29+,34-30?
InChIKeyZXDSXNIQVVTOEC-SKVCKMSESA-N
XLogP4.00
TPSA185.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.86
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(6Z)-6-(benzenesulfonylimino)-3-oxocyclohexa-1,4-dien-1-yl]benzenesulfonamide
CID 134936394
N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-tert-butylbenzenesulfonamide
CID 2398579
N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 3400464
4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
CID 6768805
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
4-ethyl-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 3332874
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
4-methyl-N-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]diazenyl]phenyl]benzenesulfonamide
CID 102274853
N-[3-(4-methoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 3258439
4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333
N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 992594
N-(benzenesulfonamido)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 11835108

Frequently Asked Questions

What is the IUPAC name of N-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide (CID 21240674) is N-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2=CC(=NS(=O)(=O)c3ccccc3)/C(=N/S(=O)(=O)c3ccccc3)C=C2NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide?
The InChIKey is ZXDSXNIQVVTOEC-SKVCKMSESA-N. The full InChI is InChI=1S/C32H28N4O8S4/c1-23-13-17-27(18-14-23)47(41,42)35-31-21-29(33-45(37,38)25-9-5-3-6-10-25)30(34-46(39,40)26-11-7-4-8-12-26)22-32(31)36-48(43,44)28-19-15-24(2)16-20-28/h3-22,35-36H,1-2H3/b33-29+,34-30?.
What are the key properties of N-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide?
N-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide has a molecular weight of 724.86 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 21240674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).