4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide

C19H14ClNO5S2 — CID 3400375

IUPAC4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)C2=CC(=NS(=O)(=O)c3ccc(Cl)cc3)C=CC2=O)cc1
InChIInChI=1S/C19H14ClNO5S2/c1-13-2-7-16(8-3-13)27(23,24)19-12-15(6-11-18(19)22)21-28(25,26)17-9-4-14(20)5-10-17/h2-12H,1H3
InChIKeyCCPSQKQAYYFNNS-UHFFFAOYSA-N
MW435.91 g/mol
LogP3.27
Rot. Bonds4

About 4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide

4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide (PubChem CID 3400375) has the molecular formula C19H14ClNO5S2 and a molecular weight of 435.91 g/mol. Its IUPAC name is 4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
PubChem CID3400375
Molecular FormulaC19H14ClNO5S2
Molecular Weight435.91 g/mol
Exact Mass435.00
IUPAC Name4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)C2=CC(=NS(=O)(=O)c3ccc(Cl)cc3)C=CC2=O)cc1
InChIInChI=1S/C19H14ClNO5S2/c1-13-2-7-16(8-3-13)27(23,24)19-12-15(6-11-18(19)22)21-28(25,26)17-9-4-14(20)5-10-17/h2-12H,1H3
InChIKeyCCPSQKQAYYFNNS-UHFFFAOYSA-N
XLogP3.27
TPSA97.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 3400368
N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 3400464
2-(4-methylphenyl)sulfonyl-4-phenyliminocyclohexa-2,5-dien-1-one
CID 3457319
N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
CID 818541
4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 7731187
(NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 23661773
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide
CID 810481
(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 5400956
4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 3551741
4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333
4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 5118131
(NE)-4-methyl-N-(4-oxo-5,8-dihydronaphthalen-1-ylidene)benzenesulfonamide
CID 11324451

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide (CID 3400375) is 4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)C2=CC(=NS(=O)(=O)c3ccc(Cl)cc3)C=CC2=O)cc1.
What is the InChIKey of 4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide?
The InChIKey is CCPSQKQAYYFNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO5S2/c1-13-2-7-16(8-3-13)27(23,24)19-12-15(6-11-18(19)22)21-28(25,26)17-9-4-14(20)5-10-17/h2-12H,1H3.
What are the key properties of 4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide?
4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide has a molecular weight of 435.91 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide is sourced from PubChem (CID 3400375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).