1-[[1-(dimethylamino)-3-[4-[4-(3-methoxy-3-oxopropyl)phenyl]phenyl]-1-oxopropan-2-yl]-sulfinatoamino]-4-methylbenzene

C28H31N2O5S- — CID 69113287

IUPAC1-[[1-(dimethylamino)-3-[4-[4-(3-methoxy-3-oxopropyl)phenyl]phenyl]-1-oxopropan-2-yl]-sulfinatoamino]-4-methylbenzene
SMILESCOC(=O)CCc1ccc(-c2ccc(CC(C(=O)N(C)C)N(c3ccc(C)cc3)S(=O)[O-])cc2)cc1
InChIInChI=1S/C28H32N2O5S/c1-20-5-16-25(17-6-20)30(36(33)34)26(28(32)29(2)3)19-22-9-14-24(15-10-22)23-12-7-21(8-13-23)11-18-27(31)35-4/h5-10,12-17,26H,11,18-19H2,1-4H3,(H,33,34)/p-1
InChIKeyMIYIZOCLNOWEPP-UHFFFAOYSA-M
MW507.63 g/mol
LogP4.07
Rot. Bonds10

About 1-[[1-(dimethylamino)-3-[4-[4-(3-methoxy-3-oxopropyl)phenyl]phenyl]-1-oxopropan-2-yl]-sulfinatoamino]-4-methylbenzene

1-[[1-(dimethylamino)-3-[4-[4-(3-methoxy-3-oxopropyl)phenyl]phenyl]-1-oxopropan-2-yl]-sulfinatoamino]-4-methylbenzene (PubChem CID 69113287) has the molecular formula C28H31N2O5S- and a molecular weight of 507.63 g/mol. Its IUPAC name is 1-[[1-(dimethylamino)-3-[4-[4-(3-methoxy-3-oxopropyl)phenyl]phenyl]-1-oxopropan-2-yl]-sulfinatoamino]-4-methylbenzene.

Molecular Properties

Compound Name1-[[1-(dimethylamino)-3-[4-[4-(3-methoxy-3-oxopropyl)phenyl]phenyl]-1-oxopropan-2-yl]-sulfinatoamino]-4-methylbenzene
PubChem CID69113287
Molecular FormulaC28H31N2O5S-
Molecular Weight507.63 g/mol
Exact Mass507.20
IUPAC Name1-[[1-(dimethylamino)-3-[4-[4-(3-methoxy-3-oxopropyl)phenyl]phenyl]-1-oxopropan-2-yl]-sulfinatoamino]-4-methylbenzene
SMILESCOC(=O)CCc1ccc(-c2ccc(CC(C(=O)N(C)C)N(c3ccc(C)cc3)S(=O)[O-])cc2)cc1
InChIInChI=1S/C28H32N2O5S/c1-20-5-16-25(17-6-20)30(36(33)34)26(28(32)29(2)3)19-22-9-14-24(15-10-22)23-12-7-21(8-13-23)11-18-27(31)35-4/h5-10,12-17,26H,11,18-19H2,1-4H3,(H,33,34)/p-1
InChIKeyMIYIZOCLNOWEPP-UHFFFAOYSA-M
XLogP4.07
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propanoate
CID 91743844
1-[3-(dimethylamino)-2-(4-methyl-N-sulfinatoanilino)-3-oxopropyl]-3-[4-(hydroxycarbamoyl)phenoxy]benzene
CID 91489850
methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate
CID 22335995
methyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate
CID 10485120
methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate
CID 71277676
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950
1-[4-[3-(dimethylamino)-2-(4-methyl-N-sulfinoanilino)-3-oxopropyl]phenoxy]-3-(hydroxycarbamoyl)benzene
CID 91405936
(2S)-N,N-dimethyl-2-[(4-methylphenyl)sulfonylamino]-3-[4-[4-[3-oxo-3-(phosphanyloxyamino)propyl]phenyl]phenyl]propanamide
CID 89371068
methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 28830279
methyl 4-amino-5-(4-methylphenyl)pentanoate
CID 62960950
methyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate
CID 71277319

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(dimethylamino)-3-[4-[4-(3-methoxy-3-oxopropyl)phenyl]phenyl]-1-oxopropan-2-yl]-sulfinatoamino]-4-methylbenzene?
The IUPAC name of 1-[[1-(dimethylamino)-3-[4-[4-(3-methoxy-3-oxopropyl)phenyl]phenyl]-1-oxopropan-2-yl]-sulfinatoamino]-4-methylbenzene (CID 69113287) is 1-[[1-(dimethylamino)-3-[4-[4-(3-methoxy-3-oxopropyl)phenyl]phenyl]-1-oxopropan-2-yl]-sulfinatoamino]-4-methylbenzene.
What is the SMILES notation for 1-[[1-(dimethylamino)-3-[4-[4-(3-methoxy-3-oxopropyl)phenyl]phenyl]-1-oxopropan-2-yl]-sulfinatoamino]-4-methylbenzene?
The canonical SMILES for 1-[[1-(dimethylamino)-3-[4-[4-(3-methoxy-3-oxopropyl)phenyl]phenyl]-1-oxopropan-2-yl]-sulfinatoamino]-4-methylbenzene is COC(=O)CCc1ccc(-c2ccc(CC(C(=O)N(C)C)N(c3ccc(C)cc3)S(=O)[O-])cc2)cc1.
What is the InChIKey of 1-[[1-(dimethylamino)-3-[4-[4-(3-methoxy-3-oxopropyl)phenyl]phenyl]-1-oxopropan-2-yl]-sulfinatoamino]-4-methylbenzene?
The InChIKey is MIYIZOCLNOWEPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H32N2O5S/c1-20-5-16-25(17-6-20)30(36(33)34)26(28(32)29(2)3)19-22-9-14-24(15-10-22)23-12-7-21(8-13-23)11-18-27(31)35-4/h5-10,12-17,26H,11,18-19H2,1-4H3,(H,33,34)/p-1.
What are the key properties of 1-[[1-(dimethylamino)-3-[4-[4-(3-methoxy-3-oxopropyl)phenyl]phenyl]-1-oxopropan-2-yl]-sulfinatoamino]-4-methylbenzene?
1-[[1-(dimethylamino)-3-[4-[4-(3-methoxy-3-oxopropyl)phenyl]phenyl]-1-oxopropan-2-yl]-sulfinatoamino]-4-methylbenzene has a molecular weight of 507.63 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(dimethylamino)-3-[4-[4-(3-methoxy-3-oxopropyl)phenyl]phenyl]-1-oxopropan-2-yl]-sulfinatoamino]-4-methylbenzene is sourced from PubChem (CID 69113287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).