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

C28H25N2O5S- — CID 68671363

IUPAC1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene
SMILESCOC(=O)c1cc(Oc2ccc(N)c(Cc3ccccc3)c2)ccc1N(c1ccc(C)cc1)S(=O)[O-]
InChIInChI=1S/C28H26N2O5S/c1-19-8-10-22(11-9-19)30(36(32)33)27-15-13-24(18-25(27)28(31)34-2)35-23-12-14-26(29)21(17-23)16-20-6-4-3-5-7-20/h3-15,17-18H,16,29H2,1-2H3,(H,32,33)/p-1
InChIKeyDQOMQZIWQFTJIJ-UHFFFAOYSA-M
MW501.58 g/mol
LogP5.68
Rot. Bonds8

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

1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene (PubChem CID 68671363) has the molecular formula C28H25N2O5S- and a molecular weight of 501.58 g/mol. Its IUPAC name is 1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene.

Molecular Properties

Compound Name1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene
PubChem CID68671363
Molecular FormulaC28H25N2O5S-
Molecular Weight501.58 g/mol
Exact Mass501.15
IUPAC Name1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene
SMILESCOC(=O)c1cc(Oc2ccc(N)c(Cc3ccccc3)c2)ccc1N(c1ccc(C)cc1)S(=O)[O-]
InChIInChI=1S/C28H26N2O5S/c1-19-8-10-22(11-9-19)30(36(32)33)27-15-13-24(18-25(27)28(31)34-2)35-23-12-14-26(29)21(17-23)16-20-6-4-3-5-7-20/h3-15,17-18H,16,29H2,1-2H3,(H,32,33)/p-1
InChIKeyDQOMQZIWQFTJIJ-UHFFFAOYSA-M
XLogP5.68
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.68
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'}

Analyze 1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene
CID 68671377
2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672223
4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672082
methyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566203
4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672439
1-amino-2-(ethylamino)-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]benzene
CID 68671220
4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68671539
2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene
CID 68672151
4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 68671904
2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68671554
methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566236
4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 91559563

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene?
The IUPAC name of 1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene (CID 68671363) is 1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene.
What is the SMILES notation for 1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene?
The canonical SMILES for 1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene is COC(=O)c1cc(Oc2ccc(N)c(Cc3ccccc3)c2)ccc1N(c1ccc(C)cc1)S(=O)[O-].
What is the InChIKey of 1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene?
The InChIKey is DQOMQZIWQFTJIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H26N2O5S/c1-19-8-10-22(11-9-19)30(36(32)33)27-15-13-24(18-25(27)28(31)34-2)35-23-12-14-26(29)21(17-23)16-20-6-4-3-5-7-20/h3-15,17-18H,16,29H2,1-2H3,(H,32,33)/p-1.
What are the key properties of 1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene?
1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene has a molecular weight of 501.58 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene is sourced from PubChem (CID 68671363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).