2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide

C29H34N4O5S — CID 124535404

IUPAC2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OCC(=O)NC(C)C)cc2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C29H34N4O5S/c1-20(2)31-29(35)19-38-25-11-9-24(10-12-25)17-30-32-28(34)18-33(27-15-8-22(4)16-23(27)5)39(36,37)26-13-6-21(3)7-14-26/h6-17,20H,18-19H2,1-5H3,(H,31,35)(H,32,34)/b30-17-
InChIKeyQSPSICLARONYJR-LQNQUEJISA-N
MW550.68 g/mol
LogP3.86
Rot. Bonds11

About 2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide

2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide (PubChem CID 124535404) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is 2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide
PubChem CID124535404
Molecular FormulaC29H34N4O5S
Molecular Weight550.68 g/mol
Exact Mass550.22
IUPAC Name2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OCC(=O)NC(C)C)cc2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C29H34N4O5S/c1-20(2)31-29(35)19-38-25-11-9-24(10-12-25)17-30-32-28(34)18-33(27-15-8-22(4)16-23(27)5)39(36,37)26-13-6-21(3)7-14-26/h6-17,20H,18-19H2,1-5H3,(H,31,35)(H,32,34)/b30-17-
InChIKeyQSPSICLARONYJR-LQNQUEJISA-N
XLogP3.86
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 53.86
H-Bond Donors ≤ 52
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-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide
CID 124535450
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide
CID 43878631
N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetamide
CID 3577865
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 3108706
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190793
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589725
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 27046659
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126034996
methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838392
[4-[(Z)-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 28588816
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide
CID 126034798
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylphenyl)methylideneamino]acetamide
CID 6022806

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide (CID 124535404) is 2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OCC(=O)NC(C)C)cc2)c2ccc(C)cc2C)cc1.
What is the InChIKey of 2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide?
The InChIKey is QSPSICLARONYJR-LQNQUEJISA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-20(2)31-29(35)19-38-25-11-9-24(10-12-25)17-30-32-28(34)18-33(27-15-8-22(4)16-23(27)5)39(36,37)26-13-6-21(3)7-14-26/h6-17,20H,18-19H2,1-5H3,(H,31,35)(H,32,34)/b30-17-.
What are the key properties of 2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide?
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 550.68 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 124535404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).