2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide

C31H36N4O5S — CID 126034798

IUPAC2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OCC(=O)N3CCCCC3)cc2)c2cccc(C)c2C)cc1
InChIInChI=1S/C31H36N4O5S/c1-23-10-16-28(17-11-23)41(38,39)35(29-9-7-8-24(2)25(29)3)21-30(36)33-32-20-26-12-14-27(15-13-26)40-22-31(37)34-18-5-4-6-19-34/h7-17,20H,4-6,18-19,21-22H2,1-3H3,(H,33,36)/b32-20-
InChIKeyMDGJWEYLNIBNPC-RGXNXFOYSA-N
MW576.72 g/mol
LogP4.35
Rot. Bonds10

About 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide

2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide (PubChem CID 126034798) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide
PubChem CID126034798
Molecular FormulaC31H36N4O5S
Molecular Weight576.72 g/mol
Exact Mass576.24
IUPAC Name2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OCC(=O)N3CCCCC3)cc2)c2cccc(C)c2C)cc1
InChIInChI=1S/C31H36N4O5S/c1-23-10-16-28(17-11-23)41(38,39)35(29-9-7-8-24(2)25(29)3)21-30(36)33-32-20-26-12-14-27(15-13-26)40-22-31(37)34-18-5-4-6-19-34/h7-17,20H,4-6,18-19,21-22H2,1-3H3,(H,33,36)/b32-20-
InChIKeyMDGJWEYLNIBNPC-RGXNXFOYSA-N
XLogP4.35
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 54.35
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-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide
CID 43878631
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide
CID 124535393
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126031750
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126034996
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126032969
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 27046659
[4-[(Z)-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 28588816
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589725
methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838392
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide
CID 124535404
2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide
CID 126030817
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3914152

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide (CID 126034798) is 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OCC(=O)N3CCCCC3)cc2)c2cccc(C)c2C)cc1.
What is the InChIKey of 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide?
The InChIKey is MDGJWEYLNIBNPC-RGXNXFOYSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-23-10-16-28(17-11-23)41(38,39)35(29-9-7-8-24(2)25(29)3)21-30(36)33-32-20-26-12-14-27(15-13-26)40-22-31(37)34-18-5-4-6-19-34/h7-17,20H,4-6,18-19,21-22H2,1-3H3,(H,33,36)/b32-20-.
What are the key properties of 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide?
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide has a molecular weight of 576.72 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126034798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).