1-[3-(dimethylamino)-2-(4-methyl-N-sulfinatoanilino)-3-oxopropyl]-3-[4-(hydroxycarbamoyl)phenoxy]benzene

C25H26N3O6S- — CID 91489850

IUPAC1-[3-(dimethylamino)-2-(4-methyl-N-sulfinatoanilino)-3-oxopropyl]-3-[4-(hydroxycarbamoyl)phenoxy]benzene
SMILESCc1ccc(N(C(Cc2cccc(Oc3ccc(C(=O)NO)cc3)c2)C(=O)N(C)C)S(=O)[O-])cc1
InChIInChI=1S/C25H27N3O6S/c1-17-7-11-20(12-8-17)28(35(32)33)23(25(30)27(2)3)16-18-5-4-6-22(15-18)34-21-13-9-19(10-14-21)24(29)26-31/h4-15,23,31H,16H2,1-3H3,(H,26,29)(H,32,33)/p-1
InChIKeyJEFIKZIIVOVNME-UHFFFAOYSA-M
MW496.57 g/mol
LogP3.21
Rot. Bonds9

About 1-[3-(dimethylamino)-2-(4-methyl-N-sulfinatoanilino)-3-oxopropyl]-3-[4-(hydroxycarbamoyl)phenoxy]benzene

1-[3-(dimethylamino)-2-(4-methyl-N-sulfinatoanilino)-3-oxopropyl]-3-[4-(hydroxycarbamoyl)phenoxy]benzene (PubChem CID 91489850) has the molecular formula C25H26N3O6S- and a molecular weight of 496.57 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-2-(4-methyl-N-sulfinatoanilino)-3-oxopropyl]-3-[4-(hydroxycarbamoyl)phenoxy]benzene.

Molecular Properties

Compound Name1-[3-(dimethylamino)-2-(4-methyl-N-sulfinatoanilino)-3-oxopropyl]-3-[4-(hydroxycarbamoyl)phenoxy]benzene
PubChem CID91489850
Molecular FormulaC25H26N3O6S-
Molecular Weight496.57 g/mol
Exact Mass496.15
IUPAC Name1-[3-(dimethylamino)-2-(4-methyl-N-sulfinatoanilino)-3-oxopropyl]-3-[4-(hydroxycarbamoyl)phenoxy]benzene
SMILESCc1ccc(N(C(Cc2cccc(Oc3ccc(C(=O)NO)cc3)c2)C(=O)N(C)C)S(=O)[O-])cc1
InChIInChI=1S/C25H27N3O6S/c1-17-7-11-20(12-8-17)28(35(32)33)23(25(30)27(2)3)16-18-5-4-6-22(15-18)34-21-13-9-19(10-14-21)24(29)26-31/h4-15,23,31H,16H2,1-3H3,(H,26,29)(H,32,33)/p-1
InChIKeyJEFIKZIIVOVNME-UHFFFAOYSA-M
XLogP3.21
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-(dimethylamino)-2-(4-methyl-N-sulfinoanilino)-3-oxopropyl]phenoxy]-3-(hydroxycarbamoyl)benzene
CID 91405936
[(2S)-1-(dimethylamino)-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]-1-oxopropan-2-yl]azanium
CID 143389743
1-[1-[[4-(4-cyanophenoxy)benzoyl]amino]propan-2-yl-sulfinatoamino]-4-methylbenzene
CID 57090508
N-[(Z)-3-(dimethylamino)-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide
CID 75408821
[4-[3-[4-(4-methylbenzoyl)phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 90192164
1-methyl-4-[3-(nitrosomethyl)phenoxy]benzene
CID 54002830
1-[[2-(benzylamino)-1-(4-methyl-N-sulfinatoanilino)-2-oxoethyl]-sulfinatoamino]-4-methylbenzene
CID 69358362
4-methyl-N-(3-phenoxyphenyl)benzamide
CID 59304535
4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672439
2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672223
N-hydroxy-4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]benzamide
CID 90480233
1-[4-(dimethylamino)phenyl]-2-[4-[4-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]phenoxy]phenyl]ethanone
CID 149305974

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-2-(4-methyl-N-sulfinatoanilino)-3-oxopropyl]-3-[4-(hydroxycarbamoyl)phenoxy]benzene?
The IUPAC name of 1-[3-(dimethylamino)-2-(4-methyl-N-sulfinatoanilino)-3-oxopropyl]-3-[4-(hydroxycarbamoyl)phenoxy]benzene (CID 91489850) is 1-[3-(dimethylamino)-2-(4-methyl-N-sulfinatoanilino)-3-oxopropyl]-3-[4-(hydroxycarbamoyl)phenoxy]benzene.
What is the SMILES notation for 1-[3-(dimethylamino)-2-(4-methyl-N-sulfinatoanilino)-3-oxopropyl]-3-[4-(hydroxycarbamoyl)phenoxy]benzene?
The canonical SMILES for 1-[3-(dimethylamino)-2-(4-methyl-N-sulfinatoanilino)-3-oxopropyl]-3-[4-(hydroxycarbamoyl)phenoxy]benzene is Cc1ccc(N(C(Cc2cccc(Oc3ccc(C(=O)NO)cc3)c2)C(=O)N(C)C)S(=O)[O-])cc1.
What is the InChIKey of 1-[3-(dimethylamino)-2-(4-methyl-N-sulfinatoanilino)-3-oxopropyl]-3-[4-(hydroxycarbamoyl)phenoxy]benzene?
The InChIKey is JEFIKZIIVOVNME-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27N3O6S/c1-17-7-11-20(12-8-17)28(35(32)33)23(25(30)27(2)3)16-18-5-4-6-22(15-18)34-21-13-9-19(10-14-21)24(29)26-31/h4-15,23,31H,16H2,1-3H3,(H,26,29)(H,32,33)/p-1.
What are the key properties of 1-[3-(dimethylamino)-2-(4-methyl-N-sulfinatoanilino)-3-oxopropyl]-3-[4-(hydroxycarbamoyl)phenoxy]benzene?
1-[3-(dimethylamino)-2-(4-methyl-N-sulfinatoanilino)-3-oxopropyl]-3-[4-(hydroxycarbamoyl)phenoxy]benzene has a molecular weight of 496.57 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-2-(4-methyl-N-sulfinatoanilino)-3-oxopropyl]-3-[4-(hydroxycarbamoyl)phenoxy]benzene is sourced from PubChem (CID 91489850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).