3-(4-cyclohexylphenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)pyridine

C26H28N2O5S — CID 175564302

IUPAC3-(4-cyclohexylphenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)pyridine
SMILESCOC(=O)c1ccc(N(c2cncc(-c3ccc(C4CCCCC4)cc3)c2)S(=O)O)c(OC)c1
InChIInChI=1S/C26H28N2O5S/c1-32-25-15-21(26(29)33-2)12-13-24(25)28(34(30)31)23-14-22(16-27-17-23)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-18H,3-7H2,1-2H3,(H,30,31)
InChIKeyYHDOWUAZWUNBQB-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.87
Rot. Bonds7

About 3-(4-cyclohexylphenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)pyridine

3-(4-cyclohexylphenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)pyridine (PubChem CID 175564302) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-(4-cyclohexylphenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)pyridine.

Molecular Properties

Compound Name3-(4-cyclohexylphenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)pyridine
PubChem CID175564302
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name3-(4-cyclohexylphenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)pyridine
SMILESCOC(=O)c1ccc(N(c2cncc(-c3ccc(C4CCCCC4)cc3)c2)S(=O)O)c(OC)c1
InChIInChI=1S/C26H28N2O5S/c1-32-25-15-21(26(29)33-2)12-13-24(25)28(34(30)31)23-14-22(16-27-17-23)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-18H,3-7H2,1-2H3,(H,30,31)
InChIKeyYHDOWUAZWUNBQB-UHFFFAOYSA-N
XLogP5.87
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-4-yl]-sulfinoamino]-3-methoxybenzoic acid
CID 175564304
2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene
CID 175564414
methyl 5-(4-cyclohexylphenyl)-1H-pyrrole-3-carboxylate
CID 66974561
methyl 4-[[4-(4-cyclohexylphenyl)-3-fluorophenyl]sulfonylamino]-3-methoxybenzoate
CID 167476700
methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
methyl 3-cyclohexylbenzoate
CID 67160762
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
2-bromo-5-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)thiophene
CID 175564455
4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476656
methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
methyl 3-(4-cyclohexylanilino)benzoate
CID 139962922
(4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate
CID 22310284

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylphenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)pyridine?
The IUPAC name of 3-(4-cyclohexylphenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)pyridine (CID 175564302) is 3-(4-cyclohexylphenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)pyridine.
What is the SMILES notation for 3-(4-cyclohexylphenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)pyridine?
The canonical SMILES for 3-(4-cyclohexylphenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)pyridine is COC(=O)c1ccc(N(c2cncc(-c3ccc(C4CCCCC4)cc3)c2)S(=O)O)c(OC)c1.
What is the InChIKey of 3-(4-cyclohexylphenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)pyridine?
The InChIKey is YHDOWUAZWUNBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-32-25-15-21(26(29)33-2)12-13-24(25)28(34(30)31)23-14-22(16-27-17-23)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-18H,3-7H2,1-2H3,(H,30,31).
What are the key properties of 3-(4-cyclohexylphenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)pyridine?
3-(4-cyclohexylphenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)pyridine has a molecular weight of 480.59 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylphenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)pyridine is sourced from PubChem (CID 175564302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).