(2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide

C27H29ClN4O6S — CID 9498467

IUPAC(2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
SMILESCCOc1ccc(N([C@H](C)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C27H29ClN4O6S/c1-4-37-22-15-11-21(12-16-22)32(39(3,35)36)19(2)27(34)31-29-17-20-9-13-23(14-10-20)38-18-26(33)30-25-8-6-5-7-24(25)28/h5-17,19H,4,18H2,1-3H3,(H,30,33)(H,31,34)/b29-17-/t19-/m1/s1
InChIKeySEAQEBVYJZVPAE-KIOJSIHTSA-N
MW573.07 g/mol
LogP4.06
Rot. Bonds12

About (2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide

(2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide (PubChem CID 9498467) has the molecular formula C27H29ClN4O6S and a molecular weight of 573.07 g/mol. Its IUPAC name is (2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
PubChem CID9498467
Molecular FormulaC27H29ClN4O6S
Molecular Weight573.07 g/mol
Exact Mass572.15
IUPAC Name(2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
SMILESCCOc1ccc(N([C@H](C)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C27H29ClN4O6S/c1-4-37-22-15-11-21(12-16-22)32(39(3,35)36)19(2)27(34)31-29-17-20-9-13-23(14-10-20)38-18-26(33)30-25-8-6-5-7-24(25)28/h5-17,19H,4,18H2,1-3H3,(H,30,33)(H,31,34)/b29-17-/t19-/m1/s1
InChIKeySEAQEBVYJZVPAE-KIOJSIHTSA-N
XLogP4.06
TPSA126.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.07
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide
CID 43882093
(2S)-N-(2-chlorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1322346
(2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 9498435
(2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126032195
N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 43881044
(2S)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126030614
(2S)-N-(2,3-dichlorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 126269148
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 137152048
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-furan-2-ylmethylideneamino]propanamide
CID 7211192
2-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]benzamide
CID 126029750
(2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 40566756
(2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 26478294

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide (CID 9498467) is (2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide is CCOc1ccc(N([C@H](C)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is SEAQEBVYJZVPAE-KIOJSIHTSA-N. The full InChI is InChI=1S/C27H29ClN4O6S/c1-4-37-22-15-11-21(12-16-22)32(39(3,35)36)19(2)27(34)31-29-17-20-9-13-23(14-10-20)38-18-26(33)30-25-8-6-5-7-24(25)28/h5-17,19H,4,18H2,1-3H3,(H,30,33)(H,31,34)/b29-17-/t19-/m1/s1.
What are the key properties of (2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
(2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 573.07 g/mol, XLogP of 4.06, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 9498467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).