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

C26H27N3O4S2 — CID 3914152

IUPAC2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(OC3CSC3)cc2)c2ccccc2C)cc1
InChIInChI=1S/C26H27N3O4S2/c1-19-7-13-24(14-8-19)35(31,32)29(25-6-4-3-5-20(25)2)16-26(30)28-27-15-21-9-11-22(12-10-21)33-23-17-34-18-23/h3-15,23H,16-18H2,1-2H3,(H,28,30)
InChIKeyAVIWDSSROACOSC-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.14
Rot. Bonds9

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

2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (PubChem CID 3914152) has the molecular formula C26H27N3O4S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
PubChem CID3914152
Molecular FormulaC26H27N3O4S2
Molecular Weight509.65 g/mol
Exact Mass509.14
IUPAC Name2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(OC3CSC3)cc2)c2ccccc2C)cc1
InChIInChI=1S/C26H27N3O4S2/c1-19-7-13-24(14-8-19)35(31,32)29(25-6-4-3-5-20(25)2)16-26(30)28-27-15-21-9-11-22(12-10-21)33-23-17-34-18-23/h3-15,23H,16-18H2,1-2H3,(H,28,30)
InChIKeyAVIWDSSROACOSC-UHFFFAOYSA-N
XLogP4.14
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.14
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-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 126033915
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 27046659
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3616947
[4-[(Z)-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 28588816
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 43878661
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 94838410
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3108701
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126031750
2-[N-(benzenesulfonyl)-2-methylanilino]-N-(benzylideneamino)acetamide
CID 2716777
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylphenyl)methylideneamino]acetamide
CID 6022806
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 6883503

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (CID 3914152) is 2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(OC3CSC3)cc2)c2ccccc2C)cc1.
What is the InChIKey of 2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The InChIKey is AVIWDSSROACOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S2/c1-19-7-13-24(14-8-19)35(31,32)29(25-6-4-3-5-20(25)2)16-26(30)28-27-15-21-9-11-22(12-10-21)33-23-17-34-18-23/h3-15,23H,16-18H2,1-2H3,(H,28,30).
What are the key properties of 2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide has a molecular weight of 509.65 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 3914152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).