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

C25H27N3O6S — CID 91405936

IUPAC1-[4-[3-(dimethylamino)-2-(4-methyl-N-sulfinoanilino)-3-oxopropyl]phenoxy]-3-(hydroxycarbamoyl)benzene
SMILESCc1ccc(N(C(Cc2ccc(Oc3cccc(C(=O)NO)c3)cc2)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)15-18-9-13-21(14-10-18)34-22-6-4-5-19(16-22)24(29)26-31/h4-14,16,23,31H,15H2,1-3H3,(H,26,29)(H,32,33)
InChIKeyRXLGDXAVVXMASQ-UHFFFAOYSA-N
MW497.57 g/mol
LogP3.55
Rot. Bonds9

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

1-[4-[3-(dimethylamino)-2-(4-methyl-N-sulfinoanilino)-3-oxopropyl]phenoxy]-3-(hydroxycarbamoyl)benzene (PubChem CID 91405936) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)-2-(4-methyl-N-sulfinoanilino)-3-oxopropyl]phenoxy]-3-(hydroxycarbamoyl)benzene.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)-2-(4-methyl-N-sulfinoanilino)-3-oxopropyl]phenoxy]-3-(hydroxycarbamoyl)benzene
PubChem CID91405936
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name1-[4-[3-(dimethylamino)-2-(4-methyl-N-sulfinoanilino)-3-oxopropyl]phenoxy]-3-(hydroxycarbamoyl)benzene
SMILESCc1ccc(N(C(Cc2ccc(Oc3cccc(C(=O)NO)c3)cc2)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)15-18-9-13-21(14-10-18)34-22-6-4-5-19(16-22)24(29)26-31/h4-14,16,23,31H,15H2,1-3H3,(H,26,29)(H,32,33)
InChIKeyRXLGDXAVVXMASQ-UHFFFAOYSA-N
XLogP3.55
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[3-(dimethylamino)-2-(4-methyl-N-sulfinatoanilino)-3-oxopropyl]-3-[4-(hydroxycarbamoyl)phenoxy]benzene
CID 91489850
[(2S)-1-(dimethylamino)-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]-1-oxopropan-2-yl]azanium
CID 143389743
[4-[3-[4-(4-methylbenzoyl)phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 90192164
3-(difluoromethoxy)-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 7925214
3-(4-bromophenoxy)-N-methylbenzamide
CID 169337021
3-(4-bromophenoxy)-N-ethylbenzamide
CID 12941905
N'-ethyl-3-methoxy-N'-(4-methylphenyl)benzohydrazide
CID 9181877
N-[(Z)-3-(dimethylamino)-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide
CID 75408821
[4-[4-(3-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 20682561
3-[2-(4-methylphenoxy)ethoxy]benzohydrazide
CID 63575513
3-(4-fluorophenoxy)-N-propan-2-ylbenzamide
CID 12941904
N-pentan-3-yl-3-phenoxybenzamide
CID 2442055

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)-2-(4-methyl-N-sulfinoanilino)-3-oxopropyl]phenoxy]-3-(hydroxycarbamoyl)benzene?
The IUPAC name of 1-[4-[3-(dimethylamino)-2-(4-methyl-N-sulfinoanilino)-3-oxopropyl]phenoxy]-3-(hydroxycarbamoyl)benzene (CID 91405936) is 1-[4-[3-(dimethylamino)-2-(4-methyl-N-sulfinoanilino)-3-oxopropyl]phenoxy]-3-(hydroxycarbamoyl)benzene.
What is the SMILES notation for 1-[4-[3-(dimethylamino)-2-(4-methyl-N-sulfinoanilino)-3-oxopropyl]phenoxy]-3-(hydroxycarbamoyl)benzene?
The canonical SMILES for 1-[4-[3-(dimethylamino)-2-(4-methyl-N-sulfinoanilino)-3-oxopropyl]phenoxy]-3-(hydroxycarbamoyl)benzene is Cc1ccc(N(C(Cc2ccc(Oc3cccc(C(=O)NO)c3)cc2)C(=O)N(C)C)S(=O)O)cc1.
What is the InChIKey of 1-[4-[3-(dimethylamino)-2-(4-methyl-N-sulfinoanilino)-3-oxopropyl]phenoxy]-3-(hydroxycarbamoyl)benzene?
The InChIKey is RXLGDXAVVXMASQ-UHFFFAOYSA-N. 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)15-18-9-13-21(14-10-18)34-22-6-4-5-19(16-22)24(29)26-31/h4-14,16,23,31H,15H2,1-3H3,(H,26,29)(H,32,33).
What are the key properties of 1-[4-[3-(dimethylamino)-2-(4-methyl-N-sulfinoanilino)-3-oxopropyl]phenoxy]-3-(hydroxycarbamoyl)benzene?
1-[4-[3-(dimethylamino)-2-(4-methyl-N-sulfinoanilino)-3-oxopropyl]phenoxy]-3-(hydroxycarbamoyl)benzene has a molecular weight of 497.57 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)-2-(4-methyl-N-sulfinoanilino)-3-oxopropyl]phenoxy]-3-(hydroxycarbamoyl)benzene is sourced from PubChem (CID 91405936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).