2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide

C19H20ClN3O4S2 — CID 3296262

IUPAC2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)NN=Cc1cccc(OC2CSC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O4S2/c1-29(25,26)23(16-7-5-15(20)6-8-16)11-19(24)22-21-10-14-3-2-4-17(9-14)27-18-12-28-13-18/h2-10,18H,11-13H2,1H3,(H,22,24)
InChIKeyLTOITXLKCHCGEX-UHFFFAOYSA-N
MW453.97 g/mol
LogP2.75
Rot. Bonds8

About 2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide

2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (PubChem CID 3296262) has the molecular formula C19H20ClN3O4S2 and a molecular weight of 453.97 g/mol. Its IUPAC name is 2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
PubChem CID3296262
Molecular FormulaC19H20ClN3O4S2
Molecular Weight453.97 g/mol
Exact Mass453.06
IUPAC Name2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)NN=Cc1cccc(OC2CSC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O4S2/c1-29(25,26)23(16-7-5-15(20)6-8-16)11-19(24)22-21-10-14-3-2-4-17(9-14)27-18-12-28-13-18/h2-10,18H,11-13H2,1H3,(H,22,24)
InChIKeyLTOITXLKCHCGEX-UHFFFAOYSA-N
XLogP2.75
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 52.75
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-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 126032277
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 4677632
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 6876753
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 43878661
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3714300
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 94838410
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 6883503
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3616947
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 6896579
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3108701
methyl 2-[3-[(Z)-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126031996
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 92661778

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (CID 3296262) is 2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is CS(=O)(=O)N(CC(=O)NN=Cc1cccc(OC2CSC2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The InChIKey is LTOITXLKCHCGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S2/c1-29(25,26)23(16-7-5-15(20)6-8-16)11-19(24)22-21-10-14-3-2-4-17(9-14)27-18-12-28-13-18/h2-10,18H,11-13H2,1H3,(H,22,24).
What are the key properties of 2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide has a molecular weight of 453.97 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 3296262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).