(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide

C21H27N3O4S — CID 40566273

IUPAC(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)N/N=C\c2ccc(C(C)C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27N3O4S/c1-15(2)18-8-6-17(7-9-18)14-22-23-21(25)16(3)24(29(5,26)27)19-10-12-20(28-4)13-11-19/h6-16H,1-5H3,(H,23,25)/b22-14-/t16-/m0/s1
InChIKeyAEWAFHLJRBHRRP-VOMLJKFNSA-N
MW417.53 g/mol
LogP3.12
Rot. Bonds8

About (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide

(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide (PubChem CID 40566273) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide
PubChem CID40566273
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)N/N=C\c2ccc(C(C)C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27N3O4S/c1-15(2)18-8-6-17(7-9-18)14-22-23-21(25)16(3)24(29(5,26)27)19-10-12-20(28-4)13-11-19/h6-16H,1-5H3,(H,23,25)/b22-14-/t16-/m0/s1
InChIKeyAEWAFHLJRBHRRP-VOMLJKFNSA-N
XLogP3.12
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide
CID 98123921
(2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 136900641
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 92661298
(2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126032195
2-(4-methoxyanilino)-N-[(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 5063444
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 137152048
(2R)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 129439619
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2856961
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 94012081

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide (CID 40566273) is (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide is COc1ccc(N([C@@H](C)C(=O)N/N=C\c2ccc(C(C)C)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide?
The InChIKey is AEWAFHLJRBHRRP-VOMLJKFNSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-15(2)18-8-6-17(7-9-18)14-22-23-21(25)16(3)24(29(5,26)27)19-10-12-20(28-4)13-11-19/h6-16H,1-5H3,(H,23,25)/b22-14-/t16-/m0/s1.
What are the key properties of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide?
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide has a molecular weight of 417.53 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide is sourced from PubChem (CID 40566273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).