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

C32H32N2O8S2-2 — CID 68672154

IUPAC2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene
SMILESCCCCCOc1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)[O-])c(C(=O)O)c2)ccc1N(c1ccc(C)cc1)S(=O)[O-]
InChIInChI=1S/C32H34N2O8S2/c1-4-5-6-19-41-31-21-27(16-18-30(31)34(44(39)40)25-13-9-23(3)10-14-25)42-26-15-17-29(28(20-26)32(35)36)33(43(37)38)24-11-7-22(2)8-12-24/h7-18,20-21H,4-6,19H2,1-3H3,(H,35,36)(H,37,38)(H,39,40)/p-2
InChIKeyJGKQHQASDPIWRI-UHFFFAOYSA-L
MW636.75 g/mol
LogP7.23
Rot. Bonds14

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

2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene (PubChem CID 68672154) has the molecular formula C32H32N2O8S2-2 and a molecular weight of 636.75 g/mol. Its IUPAC name is 2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene.

Molecular Properties

Compound Name2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene
PubChem CID68672154
Molecular FormulaC32H32N2O8S2-2
Molecular Weight636.75 g/mol
Exact Mass636.16
IUPAC Name2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene
SMILESCCCCCOc1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)[O-])c(C(=O)O)c2)ccc1N(c1ccc(C)cc1)S(=O)[O-]
InChIInChI=1S/C32H34N2O8S2/c1-4-5-6-19-41-31-21-27(16-18-30(31)34(44(39)40)25-13-9-23(3)10-14-25)42-26-15-17-29(28(20-26)32(35)36)33(43(37)38)24-11-7-22(2)8-12-24/h7-18,20-21H,4-6,19H2,1-3H3,(H,35,36)(H,37,38)(H,39,40)/p-2
InChIKeyJGKQHQASDPIWRI-UHFFFAOYSA-L
XLogP7.23
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid
CID 68671592
5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
CID 68672161
2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68671554
2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672223
2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene
CID 68671429
4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672439
5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
CID 68672265
4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672082
2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid
CID 59566191
2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene
CID 68672702
1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene
CID 68671377
1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene
CID 68671363

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene?
The IUPAC name of 2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene (CID 68672154) is 2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene.
What is the SMILES notation for 2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene?
The canonical SMILES for 2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene is CCCCCOc1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)[O-])c(C(=O)O)c2)ccc1N(c1ccc(C)cc1)S(=O)[O-].
What is the InChIKey of 2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene?
The InChIKey is JGKQHQASDPIWRI-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H34N2O8S2/c1-4-5-6-19-41-31-21-27(16-18-30(31)34(44(39)40)25-13-9-23(3)10-14-25)42-26-15-17-29(28(20-26)32(35)36)33(43(37)38)24-11-7-22(2)8-12-24/h7-18,20-21H,4-6,19H2,1-3H3,(H,35,36)(H,37,38)(H,39,40)/p-2.
What are the key properties of 2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene?
2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene has a molecular weight of 636.75 g/mol, XLogP of 7.23, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene is sourced from PubChem (CID 68672154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).