(NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide

C18H11Br2ClN2O4S2 — CID 21236139

IUPAC(NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
SMILESO=S(=O)(/N=C1/C=C/C(=N\S(=O)(=O)c2ccc(Br)cc2)C(Cl)=C1)c1ccc(Br)cc1
InChIInChI=1S/C18H11Br2ClN2O4S2/c19-12-1-6-15(7-2-12)28(24,25)22-14-5-10-18(17(21)11-14)23-29(26,27)16-8-3-13(20)4-9-16/h1-11H/b22-14-,23-18+
InChIKeyOIQGSFFLGCNXPB-FUVIEMGBSA-N
MW578.69 g/mol
LogP4.86
Rot. Bonds4

About (NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide

(NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide (PubChem CID 21236139) has the molecular formula C18H11Br2ClN2O4S2 and a molecular weight of 578.69 g/mol. Its IUPAC name is (NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
PubChem CID21236139
Molecular FormulaC18H11Br2ClN2O4S2
Molecular Weight578.69 g/mol
Exact Mass575.82
IUPAC Name(NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
SMILESO=S(=O)(/N=C1/C=C/C(=N\S(=O)(=O)c2ccc(Br)cc2)C(Cl)=C1)c1ccc(Br)cc1
InChIInChI=1S/C18H11Br2ClN2O4S2/c19-12-1-6-15(7-2-12)28(24,25)22-14-5-10-18(17(21)11-14)23-29(26,27)16-8-3-13(20)4-9-16/h1-11H/b22-14-,23-18+
InChIKeyOIQGSFFLGCNXPB-FUVIEMGBSA-N
XLogP4.86
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.69
LogP ≤ 54.86
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

(NE)-4-bromo-N-(2,3,5-trichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 21238287
(NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 23661773
(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 5400956
4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 7731187
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide
CID 810481
4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 171341883
(NZ)-N-(3-amino-4-oxonaphthalen-1-ylidene)-4-bromobenzenesulfonamide
CID 5497654
N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
CID 818541
4-bromobenzenesulfonyl chloride
CID 174561770
(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)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide
CID 6508042

Frequently Asked Questions

What is the IUPAC name of (NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide?
The IUPAC name of (NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide (CID 21236139) is (NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide.
What is the SMILES notation for (NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide?
The canonical SMILES for (NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide is O=S(=O)(/N=C1/C=C/C(=N\S(=O)(=O)c2ccc(Br)cc2)C(Cl)=C1)c1ccc(Br)cc1.
What is the InChIKey of (NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide?
The InChIKey is OIQGSFFLGCNXPB-FUVIEMGBSA-N. The full InChI is InChI=1S/C18H11Br2ClN2O4S2/c19-12-1-6-15(7-2-12)28(24,25)22-14-5-10-18(17(21)11-14)23-29(26,27)16-8-3-13(20)4-9-16/h1-11H/b22-14-,23-18+.
What are the key properties of (NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide?
(NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide has a molecular weight of 578.69 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide is sourced from PubChem (CID 21236139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).