N-(3-chlorophenyl)-4-[(2E)-2-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide

C21H16ClFN4O4S2 — CID 98394689

IUPACN-(3-chlorophenyl)-4-[(2E)-2-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C1\CCSc2ccc(F)cc21
InChIInChI=1S/C21H16ClFN4O4S2/c22-13-2-1-3-15(10-13)26-33(30,31)16-5-6-19(20(12-16)27(28)29)25-24-18-8-9-32-21-7-4-14(23)11-17(18)21/h1-7,10-12,25-26H,8-9H2/b24-18+
InChIKeyAJWUCGREFUXRHE-HKOYGPOVSA-N
MW506.97 g/mol
LogP5.50
Rot. Bonds6

About N-(3-chlorophenyl)-4-[(2E)-2-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide

N-(3-chlorophenyl)-4-[(2E)-2-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 98394689) has the molecular formula C21H16ClFN4O4S2 and a molecular weight of 506.97 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[(2E)-2-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[(2E)-2-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID98394689
Molecular FormulaC21H16ClFN4O4S2
Molecular Weight506.97 g/mol
Exact Mass506.03
IUPAC NameN-(3-chlorophenyl)-4-[(2E)-2-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C1\CCSc2ccc(F)cc21
InChIInChI=1S/C21H16ClFN4O4S2/c22-13-2-1-3-15(10-13)26-33(30,31)16-5-6-19(20(12-16)27(28)29)25-24-18-8-9-32-21-7-4-14(23)11-17(18)21/h1-7,10-12,25-26H,8-9H2/b24-18+
InChIKeyAJWUCGREFUXRHE-HKOYGPOVSA-N
XLogP5.50
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.97
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-(2-benzylidenehydrazinyl)-N-(3-chlorophenyl)-3-nitrobenzenesulfonamide
CID 5237290
N-(3-chlorophenyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82813222
N-(3-chlorophenyl)-4-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135947861
N-[(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline
CID 2741143
N-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3940614
4-fluoro-N-[3-(hydroxymethoxy)phenyl]-3-nitrobenzenesulfonamide
CID 70121004
2-[[4-[(2E)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 42912387
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-fluorobenzenesulfonamide
CID 26967322
N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6092911
N-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 135684654
N-(3-chlorophenyl)-4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6283455
4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 3885583

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[(2E)-2-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-chlorophenyl)-4-[(2E)-2-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide (CID 98394689) is N-(3-chlorophenyl)-4-[(2E)-2-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[(2E)-2-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[(2E)-2-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C1\CCSc2ccc(F)cc21.
What is the InChIKey of N-(3-chlorophenyl)-4-[(2E)-2-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is AJWUCGREFUXRHE-HKOYGPOVSA-N. The full InChI is InChI=1S/C21H16ClFN4O4S2/c22-13-2-1-3-15(10-13)26-33(30,31)16-5-6-19(20(12-16)27(28)29)25-24-18-8-9-32-21-7-4-14(23)11-17(18)21/h1-7,10-12,25-26H,8-9H2/b24-18+.
What are the key properties of N-(3-chlorophenyl)-4-[(2E)-2-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide?
N-(3-chlorophenyl)-4-[(2E)-2-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 506.97 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[(2E)-2-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 98394689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).