4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene

C29H28N2O7S2 — CID 68671904

IUPAC4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene
SMILESCOC(=O)c1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)O)c(C)c2)ccc1N(c1ccc(C)cc1)S(=O)O
InChIInChI=1S/C29H28N2O7S2/c1-19-5-9-22(10-6-19)30(39(33)34)27-15-13-24(17-21(27)3)38-25-14-16-28(26(18-25)29(32)37-4)31(40(35)36)23-11-7-20(2)8-12-23/h5-18H,1-4H3,(H,33,34)(H,35,36)
InChIKeyPUOBADQIRDGCDN-UHFFFAOYSA-N
MW580.68 g/mol
LogP6.74
Rot. Bonds9

About 4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene

4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene (PubChem CID 68671904) has the molecular formula C29H28N2O7S2 and a molecular weight of 580.68 g/mol. Its IUPAC name is 4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene.

Molecular Properties

Compound Name4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene
PubChem CID68671904
Molecular FormulaC29H28N2O7S2
Molecular Weight580.68 g/mol
Exact Mass580.13
IUPAC Name4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene
SMILESCOC(=O)c1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)O)c(C)c2)ccc1N(c1ccc(C)cc1)S(=O)O
InChIInChI=1S/C29H28N2O7S2/c1-19-5-9-22(10-6-19)30(39(33)34)27-15-13-24(17-21(27)3)38-25-14-16-28(26(18-25)29(32)37-4)31(40(35)36)23-11-7-20(2)8-12-23/h5-18H,1-4H3,(H,33,34)(H,35,36)
InChIKeyPUOBADQIRDGCDN-UHFFFAOYSA-N
XLogP6.74
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene?
The IUPAC name of 4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene (CID 68671904) is 4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene.
What is the SMILES notation for 4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene?
The canonical SMILES for 4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene is COC(=O)c1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)O)c(C)c2)ccc1N(c1ccc(C)cc1)S(=O)O.
What is the InChIKey of 4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene?
The InChIKey is PUOBADQIRDGCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7S2/c1-19-5-9-22(10-6-19)30(39(33)34)27-15-13-24(17-21(27)3)38-25-14-16-28(26(18-25)29(32)37-4)31(40(35)36)23-11-7-20(2)8-12-23/h5-18H,1-4H3,(H,33,34)(H,35,36).
What are the key properties of 4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene?
4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene has a molecular weight of 580.68 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene is sourced from PubChem (CID 68671904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).