(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide

C17H17ClFN3O3S — CID 7275439

IUPAC(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide
SMILESC[C@@H](C(=O)N/N=C\c1c(F)cccc1Cl)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C17H17ClFN3O3S/c1-12(22(26(2,24)25)13-7-4-3-5-8-13)17(23)21-20-11-14-15(18)9-6-10-16(14)19/h3-12H,1-2H3,(H,21,23)/b20-11-/t12-/m0/s1
InChIKeyQNFGKARWVBYJHQ-OEKFUPINSA-N
MW397.86 g/mol
LogP2.78
Rot. Bonds6

About (2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide

(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide (PubChem CID 7275439) has the molecular formula C17H17ClFN3O3S and a molecular weight of 397.86 g/mol. Its IUPAC name is (2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide
PubChem CID7275439
Molecular FormulaC17H17ClFN3O3S
Molecular Weight397.86 g/mol
Exact Mass397.07
IUPAC Name(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide
SMILESC[C@@H](C(=O)N/N=C\c1c(F)cccc1Cl)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C17H17ClFN3O3S/c1-12(22(26(2,24)25)13-7-4-3-5-8-13)17(23)21-20-11-14-15(18)9-6-10-16(14)19/h3-12H,1-2H3,(H,21,23)/b20-11-/t12-/m0/s1
InChIKeyQNFGKARWVBYJHQ-OEKFUPINSA-N
XLogP2.78
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 7211191
(2R)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 40567563
N-[(2-chloro-6-fluorophenyl)methylideneamino]-2,2-diphenylacetamide
CID 4980565
(2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 40566756
N-[(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 4166236
(2S)-N-(4-chlorophenyl)-2-(N-methylsulfonylanilino)propanamide
CID 1311402
(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
CID 94837850
N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide
CID 4157167
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methylpropanamide
CID 14593053
N'-[(2-chloro-6-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide
CID 3130667
(2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 9498435
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 92661070

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide (CID 7275439) is (2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide is C[C@@H](C(=O)N/N=C\c1c(F)cccc1Cl)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide?
The InChIKey is QNFGKARWVBYJHQ-OEKFUPINSA-N. The full InChI is InChI=1S/C17H17ClFN3O3S/c1-12(22(26(2,24)25)13-7-4-3-5-8-13)17(23)21-20-11-14-15(18)9-6-10-16(14)19/h3-12H,1-2H3,(H,21,23)/b20-11-/t12-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide?
(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide has a molecular weight of 397.86 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 7275439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).