(NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide

C20H17BrN2O4S2 — CID 23661773

IUPAC(NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2\C=C/C(=N\S(=O)(=O)c3ccc(C)cc3)C(Br)=C2)cc1
InChIInChI=1S/C20H17BrN2O4S2/c1-14-3-8-17(9-4-14)28(24,25)22-16-7-12-20(19(21)13-16)23-29(26,27)18-10-5-15(2)6-11-18/h3-13H,1-2H3/b22-16+,23-20+
InChIKeyQBBSJEATCDJGCJ-VVJAPSPLSA-N
MW493.40 g/mol
LogP4.11
Rot. Bonds4

About (NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide

(NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide (PubChem CID 23661773) has the molecular formula C20H17BrN2O4S2 and a molecular weight of 493.40 g/mol. Its IUPAC name is (NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
PubChem CID23661773
Molecular FormulaC20H17BrN2O4S2
Molecular Weight493.40 g/mol
Exact Mass491.98
IUPAC Name(NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2\C=C/C(=N\S(=O)(=O)c3ccc(C)cc3)C(Br)=C2)cc1
InChIInChI=1S/C20H17BrN2O4S2/c1-14-3-8-17(9-4-14)28(24,25)22-16-7-12-20(19(21)13-16)23-29(26,27)18-10-5-15(2)6-11-18/h3-13H,1-2H3/b22-16+,23-20+
InChIKeyQBBSJEATCDJGCJ-VVJAPSPLSA-N
XLogP4.11
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 21236139
(NZ)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-4-ethylbenzenesulfonamide
CID 6114584
4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 3400375
(NE)-4-methyl-N-(4-oxo-5,8-dihydronaphthalen-1-ylidene)benzenesulfonamide
CID 11324451
(NE)-4-methyl-N-(6-methylidenecyclohexa-2,4-dien-1-ylidene)benzenesulfonamide
CID 134860389
(NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide
CID 5440988
N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 3400464
N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
CID 818541
4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333
(NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide
CID 6508042
N-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide
CID 21240674
4-methyl-N-[4-oxo-3-[(E)-(1-oxonaphthalen-2-ylidene)amino]oxynaphthalen-1-ylidene]benzenesulfonamide
CID 98158792

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide (CID 23661773) is (NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C2\C=C/C(=N\S(=O)(=O)c3ccc(C)cc3)C(Br)=C2)cc1.
What is the InChIKey of (NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is QBBSJEATCDJGCJ-VVJAPSPLSA-N. The full InChI is InChI=1S/C20H17BrN2O4S2/c1-14-3-8-17(9-4-14)28(24,25)22-16-7-12-20(19(21)13-16)23-29(26,27)18-10-5-15(2)6-11-18/h3-13H,1-2H3/b22-16+,23-20+.
What are the key properties of (NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide?
(NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 493.40 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 23661773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).