2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid

C30H30N2O8S2 — CID 68671592

IUPAC2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid
SMILESCCCOc1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)O)c(C(=O)O)c2)ccc1N(c1ccc(C)cc1)S(=O)O
InChIInChI=1S/C30H30N2O8S2/c1-4-17-39-29-19-25(14-16-28(29)32(42(37)38)23-11-7-21(3)8-12-23)40-24-13-15-27(26(18-24)30(33)34)31(41(35)36)22-9-5-20(2)6-10-22/h5-16,18-19H,4,17H2,1-3H3,(H,33,34)(H,35,36)(H,37,38)
InChIKeyGEJKLKZMGMNZQQ-UHFFFAOYSA-N
MW610.71 g/mol
LogP7.13
Rot. Bonds12

About 2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid

2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid (PubChem CID 68671592) has the molecular formula C30H30N2O8S2 and a molecular weight of 610.71 g/mol. Its IUPAC name is 2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid.

Molecular Properties

Compound Name2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid
PubChem CID68671592
Molecular FormulaC30H30N2O8S2
Molecular Weight610.71 g/mol
Exact Mass610.14
IUPAC Name2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid
SMILESCCCOc1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)O)c(C(=O)O)c2)ccc1N(c1ccc(C)cc1)S(=O)O
InChIInChI=1S/C30H30N2O8S2/c1-4-17-39-29-19-25(14-16-28(29)32(42(37)38)23-11-7-21(3)8-12-23)40-24-13-15-27(26(18-24)30(33)34)31(41(35)36)22-9-5-20(2)6-10-22/h5-16,18-19H,4,17H2,1-3H3,(H,33,34)(H,35,36)(H,37,38)
InChIKeyGEJKLKZMGMNZQQ-UHFFFAOYSA-N
XLogP7.13
TPSA136.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
CID 68672161
2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene
CID 68671429
2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene
CID 68672154
2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene
CID 68672702
5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
CID 68672265
4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 68671904
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
4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 91559563
4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672439
4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 68671944
4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672082

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid?
The IUPAC name of 2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid (CID 68671592) is 2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid.
What is the SMILES notation for 2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid?
The canonical SMILES for 2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid is CCCOc1cc(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-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid?
The InChIKey is GEJKLKZMGMNZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O8S2/c1-4-17-39-29-19-25(14-16-28(29)32(42(37)38)23-11-7-21(3)8-12-23)40-24-13-15-27(26(18-24)30(33)34)31(41(35)36)22-9-5-20(2)6-10-22/h5-16,18-19H,4,17H2,1-3H3,(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid?
2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid has a molecular weight of 610.71 g/mol, XLogP of 7.13, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid is sourced from PubChem (CID 68671592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).