3-(pyridin-3-ylamino)propyl 2-hydroxy-4-[[3-(2-hydroxy-5-methylphenyl)phenyl]sulfonylamino]benzoate

C28H27N3O6S — CID 123335047

IUPAC3-(pyridin-3-ylamino)propyl 2-hydroxy-4-[[3-(2-hydroxy-5-methylphenyl)phenyl]sulfonylamino]benzoate
SMILESCc1ccc(O)c(-c2cccc(S(=O)(=O)Nc3ccc(C(=O)OCCCNc4cccnc4)c(O)c3)c2)c1
InChIInChI=1S/C28H27N3O6S/c1-19-8-11-26(32)25(15-19)20-5-2-7-23(16-20)38(35,36)31-21-9-10-24(27(33)17-21)28(34)37-14-4-13-30-22-6-3-12-29-18-22/h2-3,5-12,15-18,30-33H,4,13-14H2,1H3
InChIKeyCBSASKNFZLBCET-UHFFFAOYSA-N
MW533.61 g/mol
LogP4.93
Rot. Bonds10

About 3-(pyridin-3-ylamino)propyl 2-hydroxy-4-[[3-(2-hydroxy-5-methylphenyl)phenyl]sulfonylamino]benzoate

3-(pyridin-3-ylamino)propyl 2-hydroxy-4-[[3-(2-hydroxy-5-methylphenyl)phenyl]sulfonylamino]benzoate (PubChem CID 123335047) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is 3-(pyridin-3-ylamino)propyl 2-hydroxy-4-[[3-(2-hydroxy-5-methylphenyl)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Name3-(pyridin-3-ylamino)propyl 2-hydroxy-4-[[3-(2-hydroxy-5-methylphenyl)phenyl]sulfonylamino]benzoate
PubChem CID123335047
Molecular FormulaC28H27N3O6S
Molecular Weight533.61 g/mol
Exact Mass533.16
IUPAC Name3-(pyridin-3-ylamino)propyl 2-hydroxy-4-[[3-(2-hydroxy-5-methylphenyl)phenyl]sulfonylamino]benzoate
SMILESCc1ccc(O)c(-c2cccc(S(=O)(=O)Nc3ccc(C(=O)OCCCNc4cccnc4)c(O)c3)c2)c1
InChIInChI=1S/C28H27N3O6S/c1-19-8-11-26(32)25(15-19)20-5-2-7-23(16-20)38(35,36)31-21-9-10-24(27(33)17-21)28(34)37-14-4-13-30-22-6-3-12-29-18-22/h2-3,5-12,15-18,30-33H,4,13-14H2,1H3
InChIKeyCBSASKNFZLBCET-UHFFFAOYSA-N
XLogP4.93
TPSA137.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 162070384
methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate
CID 71611200
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55487979
N-(4-methyl-3-sulfamoylphenyl)pyridine-3-sulfonamide
CID 61131422
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55500019
(2S)-2-(2,5-dimethylphenoxy)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide
CID 94016432
3-methyl-N-[4-(pyridin-3-ylmethylamino)phenyl]benzenesulfonamide
CID 112983095
2-hydroxy-4-[[3-(4-hydroxyphenyl)phenyl]sulfonylamino]benzoic acid
CID 56595847
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 55569306
ethane;methyl 4-methyl-2-pyridin-3-ylbenzoate
CID 142338592
4-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylamino]-2-hydroxybenzoic acid
CID 56596202
N-(2-methoxyethyl)-3-(pyridin-3-ylsulfonylamino)benzamide
CID 118572860

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-3-ylamino)propyl 2-hydroxy-4-[[3-(2-hydroxy-5-methylphenyl)phenyl]sulfonylamino]benzoate?
The IUPAC name of 3-(pyridin-3-ylamino)propyl 2-hydroxy-4-[[3-(2-hydroxy-5-methylphenyl)phenyl]sulfonylamino]benzoate (CID 123335047) is 3-(pyridin-3-ylamino)propyl 2-hydroxy-4-[[3-(2-hydroxy-5-methylphenyl)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for 3-(pyridin-3-ylamino)propyl 2-hydroxy-4-[[3-(2-hydroxy-5-methylphenyl)phenyl]sulfonylamino]benzoate?
The canonical SMILES for 3-(pyridin-3-ylamino)propyl 2-hydroxy-4-[[3-(2-hydroxy-5-methylphenyl)phenyl]sulfonylamino]benzoate is Cc1ccc(O)c(-c2cccc(S(=O)(=O)Nc3ccc(C(=O)OCCCNc4cccnc4)c(O)c3)c2)c1.
What is the InChIKey of 3-(pyridin-3-ylamino)propyl 2-hydroxy-4-[[3-(2-hydroxy-5-methylphenyl)phenyl]sulfonylamino]benzoate?
The InChIKey is CBSASKNFZLBCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6S/c1-19-8-11-26(32)25(15-19)20-5-2-7-23(16-20)38(35,36)31-21-9-10-24(27(33)17-21)28(34)37-14-4-13-30-22-6-3-12-29-18-22/h2-3,5-12,15-18,30-33H,4,13-14H2,1H3.
What are the key properties of 3-(pyridin-3-ylamino)propyl 2-hydroxy-4-[[3-(2-hydroxy-5-methylphenyl)phenyl]sulfonylamino]benzoate?
3-(pyridin-3-ylamino)propyl 2-hydroxy-4-[[3-(2-hydroxy-5-methylphenyl)phenyl]sulfonylamino]benzoate has a molecular weight of 533.61 g/mol, XLogP of 4.93, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-3-ylamino)propyl 2-hydroxy-4-[[3-(2-hydroxy-5-methylphenyl)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 123335047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).