1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene

C27H23N2O5S- — CID 68671377

IUPAC1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene
SMILESCOC(=O)c1cc(Oc2ccc(N)c(-c3ccccc3)c2)ccc1N(c1ccc(C)cc1)S(=O)[O-]
InChIInChI=1S/C27H24N2O5S/c1-18-8-10-20(11-9-18)29(35(31)32)26-15-13-22(17-24(26)27(30)33-2)34-21-12-14-25(28)23(16-21)19-6-4-3-5-7-19/h3-17H,28H2,1-2H3,(H,31,32)/p-1
InChIKeyDGTDXFGJZWCKIA-UHFFFAOYSA-M
MW487.56 g/mol
LogP5.76
Rot. Bonds7

About 1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene

1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene (PubChem CID 68671377) has the molecular formula C27H23N2O5S- and a molecular weight of 487.56 g/mol. Its IUPAC name is 1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene.

Molecular Properties

Compound Name1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene
PubChem CID68671377
Molecular FormulaC27H23N2O5S-
Molecular Weight487.56 g/mol
Exact Mass487.13
IUPAC Name1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene
SMILESCOC(=O)c1cc(Oc2ccc(N)c(-c3ccccc3)c2)ccc1N(c1ccc(C)cc1)S(=O)[O-]
InChIInChI=1S/C27H24N2O5S/c1-18-8-10-20(11-9-18)29(35(31)32)26-15-13-22(17-24(26)27(30)33-2)34-21-12-14-25(28)23(16-21)19-6-4-3-5-7-19/h3-17H,28H2,1-2H3,(H,31,32)/p-1
InChIKeyDGTDXFGJZWCKIA-UHFFFAOYSA-M
XLogP5.76
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene
CID 68671363
4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672082
1-amino-2-(ethylamino)-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]benzene
CID 68671220
4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672439
2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene
CID 68672151
2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68671554
4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 68671904
4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68671539
2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672223
2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene
CID 68672154
4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 68671944
2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene
CID 68671429

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene?
The IUPAC name of 1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene (CID 68671377) is 1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene.
What is the SMILES notation for 1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene?
The canonical SMILES for 1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene is COC(=O)c1cc(Oc2ccc(N)c(-c3ccccc3)c2)ccc1N(c1ccc(C)cc1)S(=O)[O-].
What is the InChIKey of 1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene?
The InChIKey is DGTDXFGJZWCKIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24N2O5S/c1-18-8-10-20(11-9-18)29(35(31)32)26-15-13-22(17-24(26)27(30)33-2)34-21-12-14-25(28)23(16-21)19-6-4-3-5-7-19/h3-17H,28H2,1-2H3,(H,31,32)/p-1.
What are the key properties of 1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene?
1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene has a molecular weight of 487.56 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene is sourced from PubChem (CID 68671377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).