N-[3-(3-ethoxy-3-hydroxypropyl)sulfanyl-4-oxonaphthalen-1-ylidene]-1-(4-hydroxyphenyl)methanesulfonamide

C22H23NO6S2 — CID 91333226

IUPACN-[3-(3-ethoxy-3-hydroxypropyl)sulfanyl-4-oxonaphthalen-1-ylidene]-1-(4-hydroxyphenyl)methanesulfonamide
SMILESCCOC(O)CCSC1=CC(=NS(=O)(=O)Cc2ccc(O)cc2)c2ccccc2C1=O
InChIInChI=1S/C22H23NO6S2/c1-2-29-21(25)11-12-30-20-13-19(17-5-3-4-6-18(17)22(20)26)23-31(27,28)14-15-7-9-16(24)10-8-15/h3-10,13,21,24-25H,2,11-12,14H2,1H3
InChIKeyUNRLWTMFZSHRBY-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.27
Rot. Bonds9

About N-[3-(3-ethoxy-3-hydroxypropyl)sulfanyl-4-oxonaphthalen-1-ylidene]-1-(4-hydroxyphenyl)methanesulfonamide

N-[3-(3-ethoxy-3-hydroxypropyl)sulfanyl-4-oxonaphthalen-1-ylidene]-1-(4-hydroxyphenyl)methanesulfonamide (PubChem CID 91333226) has the molecular formula C22H23NO6S2 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[3-(3-ethoxy-3-hydroxypropyl)sulfanyl-4-oxonaphthalen-1-ylidene]-1-(4-hydroxyphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-(3-ethoxy-3-hydroxypropyl)sulfanyl-4-oxonaphthalen-1-ylidene]-1-(4-hydroxyphenyl)methanesulfonamide
PubChem CID91333226
Molecular FormulaC22H23NO6S2
Molecular Weight461.56 g/mol
Exact Mass461.10
IUPAC NameN-[3-(3-ethoxy-3-hydroxypropyl)sulfanyl-4-oxonaphthalen-1-ylidene]-1-(4-hydroxyphenyl)methanesulfonamide
SMILESCCOC(O)CCSC1=CC(=NS(=O)(=O)Cc2ccc(O)cc2)c2ccccc2C1=O
InChIInChI=1S/C22H23NO6S2/c1-2-29-21(25)11-12-30-20-13-19(17-5-3-4-6-18(17)22(20)26)23-31(27,28)14-15-7-9-16(24)10-8-15/h3-10,13,21,24-25H,2,11-12,14H2,1H3
InChIKeyUNRLWTMFZSHRBY-UHFFFAOYSA-N
XLogP3.27
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4Z)-4-[(4-chlorophenyl)methylsulfonylimino]-1-oxonaphthalen-2-yl]sulfanylacetate
CID 46909447
2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6022733
N-[3-(2-hydroxyethylsulfanyl)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
CID 67330679
N,N-dimethyl-3-[(4Z)-1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl]sulfanylpropanamide
CID 46908086
(NE)-N-(3-chloro-4-oxonaphthalen-1-ylidene)ethanesulfonamide
CID 21236118
2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768788
N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide
CID 40862364
2-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768795
anthracene-9,10-dione;benzene-1,4-diol
CID 70474233
2-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylsulfanyliminonaphthalen-1-one
CID 91438030
2-heptylsulfanylnaphthalene-1,4-dione
CID 57411027
N-(diethyl-λ4-sulfanylidene)-1-phenylmethanesulfonamide
CID 121219437

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-ethoxy-3-hydroxypropyl)sulfanyl-4-oxonaphthalen-1-ylidene]-1-(4-hydroxyphenyl)methanesulfonamide?
The IUPAC name of N-[3-(3-ethoxy-3-hydroxypropyl)sulfanyl-4-oxonaphthalen-1-ylidene]-1-(4-hydroxyphenyl)methanesulfonamide (CID 91333226) is N-[3-(3-ethoxy-3-hydroxypropyl)sulfanyl-4-oxonaphthalen-1-ylidene]-1-(4-hydroxyphenyl)methanesulfonamide.
What is the SMILES notation for N-[3-(3-ethoxy-3-hydroxypropyl)sulfanyl-4-oxonaphthalen-1-ylidene]-1-(4-hydroxyphenyl)methanesulfonamide?
The canonical SMILES for N-[3-(3-ethoxy-3-hydroxypropyl)sulfanyl-4-oxonaphthalen-1-ylidene]-1-(4-hydroxyphenyl)methanesulfonamide is CCOC(O)CCSC1=CC(=NS(=O)(=O)Cc2ccc(O)cc2)c2ccccc2C1=O.
What is the InChIKey of N-[3-(3-ethoxy-3-hydroxypropyl)sulfanyl-4-oxonaphthalen-1-ylidene]-1-(4-hydroxyphenyl)methanesulfonamide?
The InChIKey is UNRLWTMFZSHRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6S2/c1-2-29-21(25)11-12-30-20-13-19(17-5-3-4-6-18(17)22(20)26)23-31(27,28)14-15-7-9-16(24)10-8-15/h3-10,13,21,24-25H,2,11-12,14H2,1H3.
What are the key properties of N-[3-(3-ethoxy-3-hydroxypropyl)sulfanyl-4-oxonaphthalen-1-ylidene]-1-(4-hydroxyphenyl)methanesulfonamide?
N-[3-(3-ethoxy-3-hydroxypropyl)sulfanyl-4-oxonaphthalen-1-ylidene]-1-(4-hydroxyphenyl)methanesulfonamide has a molecular weight of 461.56 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-ethoxy-3-hydroxypropyl)sulfanyl-4-oxonaphthalen-1-ylidene]-1-(4-hydroxyphenyl)methanesulfonamide is sourced from PubChem (CID 91333226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).