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

C18H21N3O5S — CID 136900641

IUPAC(2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)N/N=C\c2ccccc2O)S(C)(=O)=O)cc1
InChIInChI=1S/C18H21N3O5S/c1-13(18(23)20-19-12-14-6-4-5-7-17(14)22)21(27(3,24)25)15-8-10-16(26-2)11-9-15/h4-13,22H,1-3H3,(H,20,23)/b19-12-/t13-/m0/s1
InChIKeyDUBVOJXRKKBWLE-QXGSTRBFSA-N
MW391.45 g/mol
LogP1.71
Rot. Bonds7

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

(2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide (PubChem CID 136900641) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
PubChem CID136900641
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name(2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)N/N=C\c2ccccc2O)S(C)(=O)=O)cc1
InChIInChI=1S/C18H21N3O5S/c1-13(18(23)20-19-12-14-6-4-5-7-17(14)22)21(27(3,24)25)15-8-10-16(26-2)11-9-15/h4-13,22H,1-3H3,(H,20,23)/b19-12-/t13-/m0/s1
InChIKeyDUBVOJXRKKBWLE-QXGSTRBFSA-N
XLogP1.71
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126034810
(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-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 92661298
2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid
CID 126032111
(2R)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 136715537
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 3783564
(2R)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 7211191
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 135951682
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]propanamide
CID 129439679
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide
CID 98123921
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135782070

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide (CID 136900641) is (2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide is COc1ccc(N([C@@H](C)C(=O)N/N=C\c2ccccc2O)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is DUBVOJXRKKBWLE-QXGSTRBFSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-13(18(23)20-19-12-14-6-4-5-7-17(14)22)21(27(3,24)25)15-8-10-16(26-2)11-9-15/h4-13,22H,1-3H3,(H,20,23)/b19-12-/t13-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
(2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 391.45 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 136900641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).