(2S)-2-(benzenesulfonamido)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methylbutanamide

C20H25N3O5S — CID 7034036

IUPAC(2S)-2-(benzenesulfonamido)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methylbutanamide
SMILESCOc1ccc(OC)c(/C=N\NC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)c1
InChIInChI=1S/C20H25N3O5S/c1-14(2)19(23-29(25,26)17-8-6-5-7-9-17)20(24)22-21-13-15-12-16(27-3)10-11-18(15)28-4/h5-14,19,23H,1-4H3,(H,22,24)/b21-13-/t19-/m0/s1
InChIKeyAROPALHPXVEZKK-IAFWPLRWSA-N
MW419.50 g/mol
LogP2.16
Rot. Bonds9

About (2S)-2-(benzenesulfonamido)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methylbutanamide

(2S)-2-(benzenesulfonamido)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methylbutanamide (PubChem CID 7034036) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methylbutanamide
PubChem CID7034036
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name(2S)-2-(benzenesulfonamido)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methylbutanamide
SMILESCOc1ccc(OC)c(/C=N\NC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)c1
InChIInChI=1S/C20H25N3O5S/c1-14(2)19(23-29(25,26)17-8-6-5-7-9-17)20(24)22-21-13-15-12-16(27-3)10-11-18(15)28-4/h5-14,19,23H,1-4H3,(H,22,24)/b21-13-/t19-/m0/s1
InChIKeyAROPALHPXVEZKK-IAFWPLRWSA-N
XLogP2.16
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.16
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[(2,5-dimethoxyphenyl)methylideneamino]-2-[(4-nitrophenyl)sulfonylamino]propanamide
CID 4169961
N-[(2,5-dimethoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide
CID 3406373
(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126034810
methyl N-[(2,5-dimethoxyphenyl)methylideneamino]carbamate
CID 5087461
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6896418
2-(benzenesulfonamido)-3-methyl-N-[(3-nitrophenyl)methylideneamino]butanamide
CID 5196252
N'-[(2,5-dimethoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 3455100
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 6026549
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 6908544
2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 126017078
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-methylpropanamide
CID 94833653
N'-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-N-methyloxamide
CID 126140196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methylbutanamide?
The IUPAC name of (2S)-2-(benzenesulfonamido)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methylbutanamide (CID 7034036) is (2S)-2-(benzenesulfonamido)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methylbutanamide is COc1ccc(OC)c(/C=N\NC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)c1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methylbutanamide?
The InChIKey is AROPALHPXVEZKK-IAFWPLRWSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-14(2)19(23-29(25,26)17-8-6-5-7-9-17)20(24)22-21-13-15-12-16(27-3)10-11-18(15)28-4/h5-14,19,23H,1-4H3,(H,22,24)/b21-13-/t19-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methylbutanamide?
(2S)-2-(benzenesulfonamido)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methylbutanamide has a molecular weight of 419.50 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methylbutanamide is sourced from PubChem (CID 7034036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).