N-(2,4-dimethylphenyl)-2-[(2Z)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide

C23H21FN4O6S2 — CID 6153876

IUPACN-(2,4-dimethylphenyl)-2-[(2Z)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2/CCS(=O)(=O)c3ccc(F)cc32)c(C)c1
InChIInChI=1S/C23H21FN4O6S2/c1-14-3-6-19(15(2)11-14)27-36(33,34)23-13-17(28(29)30)5-7-21(23)26-25-20-9-10-35(31,32)22-8-4-16(24)12-18(20)22/h3-8,11-13,26-27H,9-10H2,1-2H3/b25-20-
InChIKeyINJOIKWLTCGAPO-QQTULTPQSA-N
MW532.58 g/mol
LogP4.15
Rot. Bonds6

About N-(2,4-dimethylphenyl)-2-[(2Z)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide

N-(2,4-dimethylphenyl)-2-[(2Z)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide (PubChem CID 6153876) has the molecular formula C23H21FN4O6S2 and a molecular weight of 532.58 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[(2Z)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[(2Z)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide
PubChem CID6153876
Molecular FormulaC23H21FN4O6S2
Molecular Weight532.58 g/mol
Exact Mass532.09
IUPAC NameN-(2,4-dimethylphenyl)-2-[(2Z)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2/CCS(=O)(=O)c3ccc(F)cc32)c(C)c1
InChIInChI=1S/C23H21FN4O6S2/c1-14-3-6-19(15(2)11-14)27-36(33,34)23-13-17(28(29)30)5-7-21(23)26-25-20-9-10-35(31,32)22-8-4-16(24)12-18(20)22/h3-8,11-13,26-27H,9-10H2,1-2H3/b25-20-
InChIKeyINJOIKWLTCGAPO-QQTULTPQSA-N
XLogP4.15
TPSA147.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyclopentylidenehydrazinyl)-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
CID 7939242
2-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
CID 4988053
2-[[4-[(2E)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 42912387
2-[2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
CID 3349843
2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
CID 5099350
N-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611
N-(2,4-dimethylphenyl)-5-nitro-2-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 6006499
2-[(2Z)-2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
CID 6303211
N-(2-fluoro-5-nitrophenyl)-2,4-dimethylbenzenesulfonamide
CID 22774503
2-fluoro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 60640802
N-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3985316
N-(2,4-dimethylphenyl)-2-[2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 4685380

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[(2Z)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[(2Z)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide (CID 6153876) is N-(2,4-dimethylphenyl)-2-[(2Z)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[(2Z)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[(2Z)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2/CCS(=O)(=O)c3ccc(F)cc32)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[(2Z)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide?
The InChIKey is INJOIKWLTCGAPO-QQTULTPQSA-N. The full InChI is InChI=1S/C23H21FN4O6S2/c1-14-3-6-19(15(2)11-14)27-36(33,34)23-13-17(28(29)30)5-7-21(23)26-25-20-9-10-35(31,32)22-8-4-16(24)12-18(20)22/h3-8,11-13,26-27H,9-10H2,1-2H3/b25-20-.
What are the key properties of N-(2,4-dimethylphenyl)-2-[(2Z)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide?
N-(2,4-dimethylphenyl)-2-[(2Z)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide has a molecular weight of 532.58 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[(2Z)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 6153876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).