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

C13H9ClN2O5S — CID 18558914

IUPAC(NE)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2\C=CC(=O)C(Cl)=C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9ClN2O5S/c1-8-2-4-10(7-12(8)16(18)19)22(20,21)15-9-3-5-13(17)11(14)6-9/h2-7H,1H3/b15-9+
InChIKeyMQMNCTUEVCCILX-OQLLNIDSSA-N
MW340.74 g/mol
LogP2.29
Rot. Bonds3

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

(NE)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 18558914) has the molecular formula C13H9ClN2O5S and a molecular weight of 340.74 g/mol. Its IUPAC name is (NE)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID18558914
Molecular FormulaC13H9ClN2O5S
Molecular Weight340.74 g/mol
Exact Mass339.99
IUPAC Name(NE)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2\C=CC(=O)C(Cl)=C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9ClN2O5S/c1-8-2-4-10(7-12(8)16(18)19)22(20,21)15-9-3-5-13(17)11(14)6-9/h2-7H,1H3/b15-9+
InChIKeyMQMNCTUEVCCILX-OQLLNIDSSA-N
XLogP2.29
TPSA106.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.74
LogP ≤ 52.29
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

2-chloro-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-nitrobenzenesulfonamide
CID 3673816
N'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide
CID 5363591
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 5350142
(E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride
CID 43532195
N-(2-chloro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 87933653
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
1,4-dimethyl-2-nitrobenzene
CID 20849377
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 107848426
N-(2,3-dichlorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 3322444
4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide
CID 16796268
4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 4858281

Frequently Asked Questions

What is the IUPAC name of (NE)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of (NE)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-3-nitrobenzenesulfonamide (CID 18558914) is (NE)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for (NE)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for (NE)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C2\C=CC(=O)C(Cl)=C2)cc1[N+](=O)[O-].
What is the InChIKey of (NE)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is MQMNCTUEVCCILX-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H9ClN2O5S/c1-8-2-4-10(7-12(8)16(18)19)22(20,21)15-9-3-5-13(17)11(14)6-9/h2-7H,1H3/b15-9+.
What are the key properties of (NE)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-3-nitrobenzenesulfonamide?
(NE)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 340.74 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 18558914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).