N-(3-chloro-4-oxonaphthalen-1-ylidene)methanesulfonamide

C11H8ClNO3S — CID 5119441

IUPACN-(3-chloro-4-oxonaphthalen-1-ylidene)methanesulfonamide
SMILESCS(=O)(=O)N=C1C=C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C11H8ClNO3S/c1-17(15,16)13-10-6-9(12)11(14)8-5-3-2-4-7(8)10/h2-6H,1H3
InChIKeyDSJJCKXCSXRILW-UHFFFAOYSA-N
MW269.71 g/mol
LogP1.75
Rot. Bonds1

About N-(3-chloro-4-oxonaphthalen-1-ylidene)methanesulfonamide

N-(3-chloro-4-oxonaphthalen-1-ylidene)methanesulfonamide (PubChem CID 5119441) has the molecular formula C11H8ClNO3S and a molecular weight of 269.71 g/mol. Its IUPAC name is N-(3-chloro-4-oxonaphthalen-1-ylidene)methanesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-oxonaphthalen-1-ylidene)methanesulfonamide
PubChem CID5119441
Molecular FormulaC11H8ClNO3S
Molecular Weight269.71 g/mol
Exact Mass268.99
IUPAC NameN-(3-chloro-4-oxonaphthalen-1-ylidene)methanesulfonamide
SMILESCS(=O)(=O)N=C1C=C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C11H8ClNO3S/c1-17(15,16)13-10-6-9(12)11(14)8-5-3-2-4-7(8)10/h2-6H,1H3
InChIKeyDSJJCKXCSXRILW-UHFFFAOYSA-N
XLogP1.75
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-(3-chloro-4-oxonaphthalen-1-ylidene)ethanesulfonamide
CID 21236118
2-chloro-4-ethenyliminonaphthalen-1-one
CID 91567894
N-(2,3-dichloro-4-oxonaphthalen-1-ylidene)methanesulfonamide
CID 5119668
2-chloronaphthalene-1,4-dione
CID 12503870
N-(3-bromo-4-oxonaphthalen-1-ylidene)ethanesulfonamide
CID 5119790
2-chloronaphthalene-1,4-dione;sulfane
CID 174978325
anthracene-9,10-dione;methanesulfonyl chloride
CID 174964861
2-chloro-4-iminonaphthalen-1-one
CID 70250785
N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide
CID 40910756
4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333
[(E)-(5-chloro-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
CID 6124503
N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 992594

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-oxonaphthalen-1-ylidene)methanesulfonamide?
The IUPAC name of N-(3-chloro-4-oxonaphthalen-1-ylidene)methanesulfonamide (CID 5119441) is N-(3-chloro-4-oxonaphthalen-1-ylidene)methanesulfonamide.
What is the SMILES notation for N-(3-chloro-4-oxonaphthalen-1-ylidene)methanesulfonamide?
The canonical SMILES for N-(3-chloro-4-oxonaphthalen-1-ylidene)methanesulfonamide is CS(=O)(=O)N=C1C=C(Cl)C(=O)c2ccccc21.
What is the InChIKey of N-(3-chloro-4-oxonaphthalen-1-ylidene)methanesulfonamide?
The InChIKey is DSJJCKXCSXRILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3S/c1-17(15,16)13-10-6-9(12)11(14)8-5-3-2-4-7(8)10/h2-6H,1H3.
What are the key properties of N-(3-chloro-4-oxonaphthalen-1-ylidene)methanesulfonamide?
N-(3-chloro-4-oxonaphthalen-1-ylidene)methanesulfonamide has a molecular weight of 269.71 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-oxonaphthalen-1-ylidene)methanesulfonamide is sourced from PubChem (CID 5119441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).