(2R)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide

C17H17Cl2N3O3S — CID 40567563

IUPAC(2R)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide
SMILESC[C@H](C(=O)N/N=C\c1ccc(Cl)c(Cl)c1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C17H17Cl2N3O3S/c1-12(22(26(2,24)25)14-6-4-3-5-7-14)17(23)21-20-11-13-8-9-15(18)16(19)10-13/h3-12H,1-2H3,(H,21,23)/b20-11-/t12-/m1/s1
InChIKeyNTSNMSBIEOOJEU-WXYNYTDUSA-N
MW414.31 g/mol
LogP3.30
Rot. Bonds6

About (2R)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide

(2R)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide (PubChem CID 40567563) has the molecular formula C17H17Cl2N3O3S and a molecular weight of 414.31 g/mol. Its IUPAC name is (2R)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide
PubChem CID40567563
Molecular FormulaC17H17Cl2N3O3S
Molecular Weight414.31 g/mol
Exact Mass413.04
IUPAC Name(2R)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide
SMILESC[C@H](C(=O)N/N=C\c1ccc(Cl)c(Cl)c1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C17H17Cl2N3O3S/c1-12(22(26(2,24)25)14-6-4-3-5-7-14)17(23)21-20-11-13-8-9-15(18)16(19)10-13/h3-12H,1-2H3,(H,21,23)/b20-11-/t12-/m1/s1
InChIKeyNTSNMSBIEOOJEU-WXYNYTDUSA-N
XLogP3.30
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.30
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

(2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 40566756
(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 7275439
(2R)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 7211191
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 40566273
(2S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(2S)-1-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide
CID 98573534
(2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 9498467
(2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 9498435
(2S)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126032720
2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 5341555
N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 43881044
(2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 26478294
(2S)-N-(4-chlorophenyl)-2-(N-methylsulfonylanilino)propanamide
CID 1311402

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide (CID 40567563) is (2R)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide is C[C@H](C(=O)N/N=C\c1ccc(Cl)c(Cl)c1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide?
The InChIKey is NTSNMSBIEOOJEU-WXYNYTDUSA-N. The full InChI is InChI=1S/C17H17Cl2N3O3S/c1-12(22(26(2,24)25)14-6-4-3-5-7-14)17(23)21-20-11-13-8-9-15(18)16(19)10-13/h3-12H,1-2H3,(H,21,23)/b20-11-/t12-/m1/s1.
What are the key properties of (2R)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide?
(2R)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide has a molecular weight of 414.31 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 40567563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).