(NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide

C21H16N2O3S2 — CID 6032979

IUPAC(NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
SMILESCc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H16N2O3S2/c1-14-8-10-15(11-9-14)22-19-13-18(16-5-2-3-6-17(16)21(19)24)23-28(25,26)20-7-4-12-27-20/h2-13,22H,1H3/b23-18-
InChIKeyXYTTUUGZACDZAR-NKFKGCMQSA-N
MW408.50 g/mol
LogP4.43
Rot. Bonds4

About (NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide

(NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide (PubChem CID 6032979) has the molecular formula C21H16N2O3S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is (NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide.

Molecular Properties

Compound Name(NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
PubChem CID6032979
Molecular FormulaC21H16N2O3S2
Molecular Weight408.50 g/mol
Exact Mass408.06
IUPAC Name(NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
SMILESCc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H16N2O3S2/c1-14-8-10-15(11-9-14)22-19-13-18(16-5-2-3-6-17(16)21(19)24)23-28(25,26)20-7-4-12-27-20/h2-13,22H,1H3/b23-18-
InChIKeyXYTTUUGZACDZAR-NKFKGCMQSA-N
XLogP4.43
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
CID 2391700
N-[3-(4-methoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 3258439
4-ethyl-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 3332874
4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
CID 6768805
N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 992594
N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 3363104
N-[3-(2-hydroxyethylsulfanyl)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
CID 67330679
(NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 22524938
3-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
CID 5450096
N-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide
CID 174136542
N,N-dimethyl-3-[(4Z)-1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl]sulfanylpropanamide
CID 46908086
4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide?
The IUPAC name of (NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide (CID 6032979) is (NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide.
What is the SMILES notation for (NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide?
The canonical SMILES for (NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide is Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1.
What is the InChIKey of (NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide?
The InChIKey is XYTTUUGZACDZAR-NKFKGCMQSA-N. The full InChI is InChI=1S/C21H16N2O3S2/c1-14-8-10-15(11-9-14)22-19-13-18(16-5-2-3-6-17(16)21(19)24)23-28(25,26)20-7-4-12-27-20/h2-13,22H,1H3/b23-18-.
What are the key properties of (NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide?
(NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide has a molecular weight of 408.50 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 6032979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).