(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide

C17H21N3O4S2 — CID 92661298

IUPAC(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)N/N=C\c2sccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C17H21N3O4S2/c1-12-9-10-25-16(12)11-18-19-17(21)13(2)20(26(4,22)23)14-5-7-15(24-3)8-6-14/h5-11,13H,1-4H3,(H,19,21)/b18-11-/t13-/m0/s1
InChIKeyHWUQZSQEUZNRLO-FHNWIRHTSA-N
MW395.51 g/mol
LogP2.37
Rot. Bonds7

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

(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide (PubChem CID 92661298) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
PubChem CID92661298
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Name(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)N/N=C\c2sccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C17H21N3O4S2/c1-12-9-10-25-16(12)11-18-19-17(21)13(2)20(26(4,22)23)14-5-7-15(24-3)8-6-14/h5-11,13H,1-4H3,(H,19,21)/b18-11-/t13-/m0/s1
InChIKeyHWUQZSQEUZNRLO-FHNWIRHTSA-N
XLogP2.37
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.37
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'}

Analyze (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 7301117
(2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 136900641
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 40566273
2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 5341555
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]propanamide
CID 129439679
N-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2857028
N-(1-hydrazinyl-1-oxopropan-2-yl)-N-(4-methoxyphenyl)methanesulfonamide
CID 91671599
(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126034810
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide
CID 98123921
(2R)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 136715537
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 137152048
(2R)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 94855010

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide (CID 92661298) is (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide is COc1ccc(N([C@@H](C)C(=O)N/N=C\c2sccc2C)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide?
The InChIKey is HWUQZSQEUZNRLO-FHNWIRHTSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-12-9-10-25-16(12)11-18-19-17(21)13(2)20(26(4,22)23)14-5-7-15(24-3)8-6-14/h5-11,13H,1-4H3,(H,19,21)/b18-11-/t13-/m0/s1.
What are the key properties of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide?
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide has a molecular weight of 395.51 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide is sourced from PubChem (CID 92661298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).