2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide

C12H6Cl2N2O5S — CID 3673816

IUPAC2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide
SMILESO=C1C=CC(=NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C=C1Cl
InChIInChI=1S/C12H6Cl2N2O5S/c13-9-3-2-8(16(18)19)6-12(9)22(20,21)15-7-1-4-11(17)10(14)5-7/h1-6H
InChIKeyJTLAOFBSKXUEOA-UHFFFAOYSA-N
MW361.16 g/mol
LogP2.64
Rot. Bonds3

About 2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide

2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide (PubChem CID 3673816) has the molecular formula C12H6Cl2N2O5S and a molecular weight of 361.16 g/mol. Its IUPAC name is 2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide
PubChem CID3673816
Molecular FormulaC12H6Cl2N2O5S
Molecular Weight361.16 g/mol
Exact Mass359.94
IUPAC Name2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide
SMILESO=C1C=CC(=NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C=C1Cl
InChIInChI=1S/C12H6Cl2N2O5S/c13-9-3-2-8(16(18)19)6-12(9)22(20,21)15-7-1-4-11(17)10(14)5-7/h1-6H
InChIKeyJTLAOFBSKXUEOA-UHFFFAOYSA-N
XLogP2.64
TPSA106.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 28522353
1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 43389412
1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031991
1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536392
1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 29034322
2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501
2-chloro-N-(1-methylcyclopropyl)-5-nitrobenzenesulfonamide
CID 113485393
1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine
CID 103532779
4-(2-chloro-5-nitrophenyl)sulfonyl-2-methylmorpholine
CID 43394184
2-chloro-6-nitronaphthalene-1,4-dione
CID 151632468
methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 59548944
1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine
CID 63909233

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide (CID 3673816) is 2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide is O=C1C=CC(=NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C=C1Cl.
What is the InChIKey of 2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide?
The InChIKey is JTLAOFBSKXUEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N2O5S/c13-9-3-2-8(16(18)19)6-12(9)22(20,21)15-7-1-4-11(17)10(14)5-7/h1-6H.
What are the key properties of 2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide?
2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide has a molecular weight of 361.16 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 3673816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).