4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene

C34H29N3O7S2-2 — CID 68672439

IUPAC4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene
SMILESCc1ccc(N(c2ccc(Oc3ccc(N(c4ccc(C)cc4)S(=O)[O-])c(C(=O)O)c3)cc2NCc2ccccc2)S(=O)[O-])cc1
InChIInChI=1S/C34H31N3O7S2/c1-23-8-12-26(13-9-23)36(45(40)41)32-18-16-28(20-30(32)34(38)39)44-29-17-19-33(31(21-29)35-22-25-6-4-3-5-7-25)37(46(42)43)27-14-10-24(2)11-15-27/h3-21,35H,22H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)/p-2
InChIKeyYDJKEDUDHJGZKM-UHFFFAOYSA-L
MW655.75 g/mol
LogP7.27
Rot. Bonds12

About 4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene

4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene (PubChem CID 68672439) has the molecular formula C34H29N3O7S2-2 and a molecular weight of 655.75 g/mol. Its IUPAC name is 4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene.

Molecular Properties

Compound Name4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene
PubChem CID68672439
Molecular FormulaC34H29N3O7S2-2
Molecular Weight655.75 g/mol
Exact Mass655.15
IUPAC Name4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene
SMILESCc1ccc(N(c2ccc(Oc3ccc(N(c4ccc(C)cc4)S(=O)[O-])c(C(=O)O)c3)cc2NCc2ccccc2)S(=O)[O-])cc1
InChIInChI=1S/C34H31N3O7S2/c1-23-8-12-26(13-9-23)36(45(40)41)32-18-16-28(20-30(32)34(38)39)44-29-17-19-33(31(21-29)35-22-25-6-4-3-5-7-25)37(46(42)43)27-14-10-24(2)11-15-27/h3-21,35H,22H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)/p-2
InChIKeyYDJKEDUDHJGZKM-UHFFFAOYSA-L
XLogP7.27
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.75
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)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

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
2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68671554
1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene
CID 68671363
1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene
CID 68671377
5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
CID 68672161
2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid
CID 68671592
2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene
CID 68672151
5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
CID 68672265
4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 91559563
4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 68671904
5-methyl-2-[(4-methylphenyl)methylamino]benzoic acid
CID 62514277

Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene?
The IUPAC name of 4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene (CID 68672439) is 4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene.
What is the SMILES notation for 4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene?
The canonical SMILES for 4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene is Cc1ccc(N(c2ccc(Oc3ccc(N(c4ccc(C)cc4)S(=O)[O-])c(C(=O)O)c3)cc2NCc2ccccc2)S(=O)[O-])cc1.
What is the InChIKey of 4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene?
The InChIKey is YDJKEDUDHJGZKM-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H31N3O7S2/c1-23-8-12-26(13-9-23)36(45(40)41)32-18-16-28(20-30(32)34(38)39)44-29-17-19-33(31(21-29)35-22-25-6-4-3-5-7-25)37(46(42)43)27-14-10-24(2)11-15-27/h3-21,35H,22H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)/p-2.
What are the key properties of 4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene?
4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene has a molecular weight of 655.75 g/mol, XLogP of 7.27, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene is sourced from PubChem (CID 68672439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).