(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide

C18H23N3O4S2 — CID 7301117

IUPAC(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
SMILESCCOc1ccc(N([C@H](C)C(=O)N/N=C\c2sccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C18H23N3O4S2/c1-5-25-16-8-6-15(7-9-16)21(27(4,23)24)14(3)18(22)20-19-12-17-13(2)10-11-26-17/h6-12,14H,5H2,1-4H3,(H,20,22)/b19-12-/t14-/m1/s1
InChIKeyGYDQRYUZGJYATF-VCRXTVNUSA-N
MW409.53 g/mol
LogP2.76
Rot. Bonds8

About (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide

(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide (PubChem CID 7301117) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
PubChem CID7301117
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
SMILESCCOc1ccc(N([C@H](C)C(=O)N/N=C\c2sccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C18H23N3O4S2/c1-5-25-16-8-6-15(7-9-16)21(27(4,23)24)14(3)18(22)20-19-12-17-13(2)10-11-26-17/h6-12,14H,5H2,1-4H3,(H,20,22)/b19-12-/t14-/m1/s1
InChIKeyGYDQRYUZGJYATF-VCRXTVNUSA-N
XLogP2.76
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.76
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

(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 92661298
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-furan-2-ylmethylideneamino]propanamide
CID 7211192
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 137152048
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide
CID 43882093
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 1320042
N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 43881044
(2R)-N-(cyclopentylideneamino)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 40589504
(2S)-N-(2,5-dimethylphenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1333488
N-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2857028
(2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 9498467
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 125075203
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 125075204

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide?
The IUPAC name of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide (CID 7301117) is (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide?
The canonical SMILES for (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide is CCOc1ccc(N([C@H](C)C(=O)N/N=C\c2sccc2C)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide?
The InChIKey is GYDQRYUZGJYATF-VCRXTVNUSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-5-25-16-8-6-15(7-9-16)21(27(4,23)24)14(3)18(22)20-19-12-17-13(2)10-11-26-17/h6-12,14H,5H2,1-4H3,(H,20,22)/b19-12-/t14-/m1/s1.
What are the key properties of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide?
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide has a molecular weight of 409.53 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide is sourced from PubChem (CID 7301117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).