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

C34H28N2O7S2-2 — CID 68672223

IUPAC2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
SMILESCc1ccc(N(c2ccc(Oc3ccc(N(c4ccc(C)cc4)S(=O)[O-])c(C(=O)O)c3)cc2Cc2ccccc2)S(=O)[O-])cc1
InChIInChI=1S/C34H30N2O7S2/c1-23-8-12-27(13-9-23)35(44(39)40)32-18-16-29(21-26(32)20-25-6-4-3-5-7-25)43-30-17-19-33(31(22-30)34(37)38)36(45(41)42)28-14-10-24(2)11-15-28/h3-19,21-22H,20H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)/p-2
InChIKeyKWNFULBESFRRGM-UHFFFAOYSA-L
MW640.74 g/mol
LogP7.25
Rot. Bonds11

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

2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene (PubChem CID 68672223) has the molecular formula C34H28N2O7S2-2 and a molecular weight of 640.74 g/mol. Its IUPAC name is 2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene.

Molecular Properties

Compound Name2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
PubChem CID68672223
Molecular FormulaC34H28N2O7S2-2
Molecular Weight640.74 g/mol
Exact Mass640.13
IUPAC Name2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
SMILESCc1ccc(N(c2ccc(Oc3ccc(N(c4ccc(C)cc4)S(=O)[O-])c(C(=O)O)c3)cc2Cc2ccccc2)S(=O)[O-])cc1
InChIInChI=1S/C34H30N2O7S2/c1-23-8-12-27(13-9-23)35(44(39)40)32-18-16-29(21-26(32)20-25-6-4-3-5-7-25)43-30-17-19-33(31(22-30)34(37)38)36(45(41)42)28-14-10-24(2)11-15-28/h3-19,21-22H,20H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)/p-2
InChIKeyKWNFULBESFRRGM-UHFFFAOYSA-L
XLogP7.25
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672439
2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68671554
2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene
CID 68672154
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
4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672082
2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid
CID 68671592
5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
CID 68672265
4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68671539
2-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid
CID 24738388
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 2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene?
The IUPAC name of 2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene (CID 68672223) is 2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene.
What is the SMILES notation for 2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene?
The canonical SMILES for 2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene is Cc1ccc(N(c2ccc(Oc3ccc(N(c4ccc(C)cc4)S(=O)[O-])c(C(=O)O)c3)cc2Cc2ccccc2)S(=O)[O-])cc1.
What is the InChIKey of 2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene?
The InChIKey is KWNFULBESFRRGM-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H30N2O7S2/c1-23-8-12-27(13-9-23)35(44(39)40)32-18-16-29(21-26(32)20-25-6-4-3-5-7-25)43-30-17-19-33(31(22-30)34(37)38)36(45(41)42)28-14-10-24(2)11-15-28/h3-19,21-22H,20H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)/p-2.
What are the key properties of 2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene?
2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene has a molecular weight of 640.74 g/mol, XLogP of 7.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene is sourced from PubChem (CID 68672223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).