2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]acetamide

C30H34N4O7S — CID 43881252

IUPAC2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]acetamide
SMILESCOc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)NCC2CCCO2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H34N4O7S/c1-22-9-15-26(16-10-22)42(37,38)34(27-7-3-4-8-28(27)39-2)20-29(35)33-32-18-23-11-13-24(14-12-23)41-21-30(36)31-19-25-6-5-17-40-25/h3-4,7-16,18,25H,5-6,17,19-21H2,1-2H3,(H,31,36)(H,33,35)/b32-18+
InChIKeyAVJTTWZTNVHBSR-KCSSXMTESA-N
MW594.69 g/mol
LogP3.02
Rot. Bonds13

About 2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]acetamide

2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]acetamide (PubChem CID 43881252) has the molecular formula C30H34N4O7S and a molecular weight of 594.69 g/mol. Its IUPAC name is 2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]acetamide
PubChem CID43881252
Molecular FormulaC30H34N4O7S
Molecular Weight594.69 g/mol
Exact Mass594.21
IUPAC Name2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]acetamide
SMILESCOc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)NCC2CCCO2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H34N4O7S/c1-22-9-15-26(16-10-22)42(37,38)34(27-7-3-4-8-28(27)39-2)20-29(35)33-32-18-23-11-13-24(14-12-23)41-21-30(36)31-19-25-6-5-17-40-25/h3-4,7-16,18,25H,5-6,17,19-21H2,1-2H3,(H,31,36)(H,33,35)/b32-18+
InChIKeyAVJTTWZTNVHBSR-KCSSXMTESA-N
XLogP3.02
TPSA135.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589725
2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
CID 124539686
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880767
N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589804
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
CID 124631544
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
CID 124631543
2-[benzenesulfonyl(benzyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
CID 98063648
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126032969
methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5334257
3,4-dimethoxy-N-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]benzamide
CID 5000951
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190793
methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3915007

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]acetamide (CID 43881252) is 2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]acetamide is COc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)NCC2CCCO2)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]acetamide?
The InChIKey is AVJTTWZTNVHBSR-KCSSXMTESA-N. The full InChI is InChI=1S/C30H34N4O7S/c1-22-9-15-26(16-10-22)42(37,38)34(27-7-3-4-8-28(27)39-2)20-29(35)33-32-18-23-11-13-24(14-12-23)41-21-30(36)31-19-25-6-5-17-40-25/h3-4,7-16,18,25H,5-6,17,19-21H2,1-2H3,(H,31,36)(H,33,35)/b32-18+.
What are the key properties of 2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]acetamide?
2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 594.69 g/mol, XLogP of 3.02, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 43881252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).