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

C27H21ClN2O7S2-2 — CID 68671554

IUPAC2-carboxy-4-[3-chloro-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)cc2Cl)S(=O)[O-])cc1
InChIInChI=1S/C27H23ClN2O7S2/c1-17-3-7-19(8-4-17)29(38(33)34)25-13-11-21(15-23(25)27(31)32)37-22-12-14-26(24(28)16-22)30(39(35)36)20-9-5-18(2)6-10-20/h3-16H,1-2H3,(H,31,32)(H,33,34)(H,35,36)/p-2
InChIKeyNUGYVTUJIRXKMI-UHFFFAOYSA-L
MW585.06 g/mol
LogP6.31
Rot. Bonds9

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

2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene (PubChem CID 68671554) has the molecular formula C27H21ClN2O7S2-2 and a molecular weight of 585.06 g/mol. Its IUPAC name is 2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene.

Molecular Properties

Compound Name2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
PubChem CID68671554
Molecular FormulaC27H21ClN2O7S2-2
Molecular Weight585.06 g/mol
Exact Mass584.05
IUPAC Name2-carboxy-4-[3-chloro-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)cc2Cl)S(=O)[O-])cc1
InChIInChI=1S/C27H23ClN2O7S2/c1-17-3-7-19(8-4-17)29(38(33)34)25-13-11-21(15-23(25)27(31)32)37-22-12-14-26(24(28)16-22)30(39(35)36)20-9-5-18(2)6-10-20/h3-16H,1-2H3,(H,31,32)(H,33,34)(H,35,36)/p-2
InChIKeyNUGYVTUJIRXKMI-UHFFFAOYSA-L
XLogP6.31
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.06
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene?
The IUPAC name of 2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene (CID 68671554) is 2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene.
What is the SMILES notation for 2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene?
The canonical SMILES for 2-carboxy-4-[3-chloro-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)cc2Cl)S(=O)[O-])cc1.
What is the InChIKey of 2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene?
The InChIKey is NUGYVTUJIRXKMI-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H23ClN2O7S2/c1-17-3-7-19(8-4-17)29(38(33)34)25-13-11-21(15-23(25)27(31)32)37-22-12-14-26(24(28)16-22)30(39(35)36)20-9-5-18(2)6-10-20/h3-16H,1-2H3,(H,31,32)(H,33,34)(H,35,36)/p-2.
What are the key properties of 2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene?
2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene has a molecular weight of 585.06 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene is sourced from PubChem (CID 68671554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).