2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide

C25H24FN3O4S2 — CID 94838410

IUPAC2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cccc(OC3CSC3)c2)c2ccccc2F)cc1
InChIInChI=1S/C25H24FN3O4S2/c1-18-9-11-22(12-10-18)35(31,32)29(24-8-3-2-7-23(24)26)15-25(30)28-27-14-19-5-4-6-20(13-19)33-21-16-34-17-21/h2-14,21H,15-17H2,1H3,(H,28,30)/b27-14-
InChIKeyRVQNJFUGIRNUEO-VYYCAZPPSA-N
MW513.62 g/mol
LogP3.97
Rot. Bonds9

About 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide

2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (PubChem CID 94838410) has the molecular formula C25H24FN3O4S2 and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
PubChem CID94838410
Molecular FormulaC25H24FN3O4S2
Molecular Weight513.62 g/mol
Exact Mass513.12
IUPAC Name2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cccc(OC3CSC3)c2)c2ccccc2F)cc1
InChIInChI=1S/C25H24FN3O4S2/c1-18-9-11-22(12-10-18)35(31,32)29(24-8-3-2-7-23(24)26)15-25(30)28-27-14-19-5-4-6-20(13-19)33-21-16-34-17-21/h2-14,21H,15-17H2,1H3,(H,28,30)/b27-14-
InChIKeyRVQNJFUGIRNUEO-VYYCAZPPSA-N
XLogP3.97
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 94838395
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 43878661
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3914152
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 92686425
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 94838403
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3400381
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 126033915
2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3296262
2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 124544400
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3714300
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3616947
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 94838393

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (CID 94838410) is 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cccc(OC3CSC3)c2)c2ccccc2F)cc1.
What is the InChIKey of 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The InChIKey is RVQNJFUGIRNUEO-VYYCAZPPSA-N. The full InChI is InChI=1S/C25H24FN3O4S2/c1-18-9-11-22(12-10-18)35(31,32)29(24-8-3-2-7-23(24)26)15-25(30)28-27-14-19-5-4-6-20(13-19)33-21-16-34-17-21/h2-14,21H,15-17H2,1H3,(H,28,30)/b27-14-.
What are the key properties of 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide has a molecular weight of 513.62 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 94838410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).