(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-furan-2-ylmethylideneamino]propanamide

C17H21N3O5S — CID 7211192

IUPAC(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-furan-2-ylmethylideneamino]propanamide
SMILESCCOc1ccc(N([C@@H](C)C(=O)N/N=C\c2ccco2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H21N3O5S/c1-4-24-15-9-7-14(8-10-15)20(26(3,22)23)13(2)17(21)19-18-12-16-6-5-11-25-16/h5-13H,4H2,1-3H3,(H,19,21)/b18-12-/t13-/m0/s1
InChIKeyKTCJFNHTGMSHAH-CYUIRQCWSA-N
MW379.44 g/mol
LogP1.98
Rot. Bonds8

About (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-furan-2-ylmethylideneamino]propanamide

(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-furan-2-ylmethylideneamino]propanamide (PubChem CID 7211192) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-furan-2-ylmethylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-furan-2-ylmethylideneamino]propanamide
PubChem CID7211192
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-furan-2-ylmethylideneamino]propanamide
SMILESCCOc1ccc(N([C@@H](C)C(=O)N/N=C\c2ccco2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H21N3O5S/c1-4-24-15-9-7-14(8-10-15)20(26(3,22)23)13(2)17(21)19-18-12-16-6-5-11-25-16/h5-13H,4H2,1-3H3,(H,19,21)/b18-12-/t13-/m0/s1
InChIKeyKTCJFNHTGMSHAH-CYUIRQCWSA-N
XLogP1.98
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.98
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

(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 7301117
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 137152048
N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 43881044
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide
CID 43882093
(2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 9498467
(2R)-N-(cyclopentylideneamino)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 40589504
N-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2857028
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-phenoxyethyl)propanamide
CID 125057294
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 125075204
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 125075203
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 1320042
2-(4-ethoxy-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 2914975

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-furan-2-ylmethylideneamino]propanamide?
The IUPAC name of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-furan-2-ylmethylideneamino]propanamide (CID 7211192) is (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-furan-2-ylmethylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-furan-2-ylmethylideneamino]propanamide?
The canonical SMILES for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-furan-2-ylmethylideneamino]propanamide is CCOc1ccc(N([C@@H](C)C(=O)N/N=C\c2ccco2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-furan-2-ylmethylideneamino]propanamide?
The InChIKey is KTCJFNHTGMSHAH-CYUIRQCWSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-4-24-15-9-7-14(8-10-15)20(26(3,22)23)13(2)17(21)19-18-12-16-6-5-11-25-16/h5-13H,4H2,1-3H3,(H,19,21)/b18-12-/t13-/m0/s1.
What are the key properties of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-furan-2-ylmethylideneamino]propanamide?
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-furan-2-ylmethylideneamino]propanamide has a molecular weight of 379.44 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-furan-2-ylmethylideneamino]propanamide is sourced from PubChem (CID 7211192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).