(NE)-N-(3-chloro-4-oxonaphthalen-1-ylidene)ethanesulfonamide

C12H10ClNO3S — CID 21236118

IUPAC(NE)-N-(3-chloro-4-oxonaphthalen-1-ylidene)ethanesulfonamide
SMILESCCS(=O)(=O)/N=C1\C=C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C12H10ClNO3S/c1-2-18(16,17)14-11-7-10(13)12(15)9-6-4-3-5-8(9)11/h3-7H,2H2,1H3/b14-11+
InChIKeyBUBBQIYDNWXQQL-SDNWHVSQSA-N
MW283.74 g/mol
LogP2.14
Rot. Bonds2

About (NE)-N-(3-chloro-4-oxonaphthalen-1-ylidene)ethanesulfonamide

(NE)-N-(3-chloro-4-oxonaphthalen-1-ylidene)ethanesulfonamide (PubChem CID 21236118) has the molecular formula C12H10ClNO3S and a molecular weight of 283.74 g/mol. Its IUPAC name is (NE)-N-(3-chloro-4-oxonaphthalen-1-ylidene)ethanesulfonamide.

Molecular Properties

Compound Name(NE)-N-(3-chloro-4-oxonaphthalen-1-ylidene)ethanesulfonamide
PubChem CID21236118
Molecular FormulaC12H10ClNO3S
Molecular Weight283.74 g/mol
Exact Mass283.01
IUPAC Name(NE)-N-(3-chloro-4-oxonaphthalen-1-ylidene)ethanesulfonamide
SMILESCCS(=O)(=O)/N=C1\C=C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C12H10ClNO3S/c1-2-18(16,17)14-11-7-10(13)12(15)9-6-4-3-5-8(9)11/h3-7H,2H2,1H3/b14-11+
InChIKeyBUBBQIYDNWXQQL-SDNWHVSQSA-N
XLogP2.14
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 52.14
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

N-(3-chloro-4-oxonaphthalen-1-ylidene)methanesulfonamide
CID 5119441
N-(3-bromo-4-oxonaphthalen-1-ylidene)ethanesulfonamide
CID 5119790
2-chloro-4-ethenyliminonaphthalen-1-one
CID 91567894
2-chloronaphthalene-1,4-dione
CID 12503870
2-chloronaphthalene-1,4-dione;sulfane
CID 174978325
2-chloro-4-iminonaphthalen-1-one
CID 70250785
ethyl 2-[(4Z)-4-[(4-chlorophenyl)methylsulfonylimino]-1-oxonaphthalen-2-yl]sulfanylacetate
CID 46909447
anthracene-9,10-dione;propane
CID 162068050
N-(2,3-dichloro-4-oxonaphthalen-1-ylidene)methanesulfonamide
CID 5119668
anthracene-9,10-dione;methanesulfonyl chloride
CID 174964861
4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333
N-[3-(3-ethoxy-3-hydroxypropyl)sulfanyl-4-oxonaphthalen-1-ylidene]-1-(4-hydroxyphenyl)methanesulfonamide
CID 91333226

Frequently Asked Questions

What is the IUPAC name of (NE)-N-(3-chloro-4-oxonaphthalen-1-ylidene)ethanesulfonamide?
The IUPAC name of (NE)-N-(3-chloro-4-oxonaphthalen-1-ylidene)ethanesulfonamide (CID 21236118) is (NE)-N-(3-chloro-4-oxonaphthalen-1-ylidene)ethanesulfonamide.
What is the SMILES notation for (NE)-N-(3-chloro-4-oxonaphthalen-1-ylidene)ethanesulfonamide?
The canonical SMILES for (NE)-N-(3-chloro-4-oxonaphthalen-1-ylidene)ethanesulfonamide is CCS(=O)(=O)/N=C1\C=C(Cl)C(=O)c2ccccc21.
What is the InChIKey of (NE)-N-(3-chloro-4-oxonaphthalen-1-ylidene)ethanesulfonamide?
The InChIKey is BUBBQIYDNWXQQL-SDNWHVSQSA-N. The full InChI is InChI=1S/C12H10ClNO3S/c1-2-18(16,17)14-11-7-10(13)12(15)9-6-4-3-5-8(9)11/h3-7H,2H2,1H3/b14-11+.
What are the key properties of (NE)-N-(3-chloro-4-oxonaphthalen-1-ylidene)ethanesulfonamide?
(NE)-N-(3-chloro-4-oxonaphthalen-1-ylidene)ethanesulfonamide has a molecular weight of 283.74 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(3-chloro-4-oxonaphthalen-1-ylidene)ethanesulfonamide is sourced from PubChem (CID 21236118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).