N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide

C24H19NO3S2 — CID 40862364

IUPACN-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2C=C(SCc3ccccc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C24H19NO3S2/c1-17-11-13-19(14-12-17)30(27,28)25-22-15-23(29-16-18-7-3-2-4-8-18)24(26)21-10-6-5-9-20(21)22/h2-15H,16H2,1H3
InChIKeyADSZKAGKDYDNBC-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.19
Rot. Bonds5

About N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide

N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide (PubChem CID 40862364) has the molecular formula C24H19NO3S2 and a molecular weight of 433.55 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide
PubChem CID40862364
Molecular FormulaC24H19NO3S2
Molecular Weight433.55 g/mol
Exact Mass433.08
IUPAC NameN-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2C=C(SCc3ccccc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C24H19NO3S2/c1-17-11-13-19(14-12-17)30(27,28)25-22-15-23(29-16-18-7-3-2-4-8-18)24(26)21-10-6-5-9-20(21)22/h2-15H,16H2,1H3
InChIKeyADSZKAGKDYDNBC-UHFFFAOYSA-N
XLogP5.19
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768784
2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768788
4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333
4-ethyl-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 3332874
2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6022733
(NZ)-N-(3-anilino-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide
CID 5450080
4-methyl-N-[4-oxo-3-[(E)-(1-oxonaphthalen-2-ylidene)amino]oxynaphthalen-1-ylidene]benzenesulfonamide
CID 98158792
N-[3-(1-methyltetrazol-5-yl)sulfanyl-4-oxonaphthalen-1-ylidene]-4-phenylbenzenesulfonamide
CID 67532926
4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
CID 6768805
N-[3-(4-methoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 3258439
N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide
CID 40910756
N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 992594

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide (CID 40862364) is N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=C2C=C(SCc3ccccc3)C(=O)c3ccccc32)cc1.
What is the InChIKey of N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide?
The InChIKey is ADSZKAGKDYDNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO3S2/c1-17-11-13-19(14-12-17)30(27,28)25-22-15-23(29-16-18-7-3-2-4-8-18)24(26)21-10-6-5-9-20(21)22/h2-15H,16H2,1H3.
What are the key properties of N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide?
N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide has a molecular weight of 433.55 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide is sourced from PubChem (CID 40862364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).