methyl 4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonylbenzoate

C31H31ClN2O5S — CID 90755971

IUPACmethyl 4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)c2ccc(CC(C)N(Cc3ccccc3)CC(O)c3ccc(Cl)nc3)cc2)cc1
InChIInChI=1S/C31H31ClN2O5S/c1-22(34(20-24-6-4-3-5-7-24)21-29(35)26-12-17-30(32)33-19-26)18-23-8-13-27(14-9-23)40(37,38)28-15-10-25(11-16-28)31(36)39-2/h3-17,19,22,29,35H,18,20-21H2,1-2H3
InChIKeyNOBZABMIYXZGNU-UHFFFAOYSA-N
MW579.12 g/mol
LogP5.52
Rot. Bonds11

About methyl 4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonylbenzoate

methyl 4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonylbenzoate (PubChem CID 90755971) has the molecular formula C31H31ClN2O5S and a molecular weight of 579.12 g/mol. Its IUPAC name is methyl 4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonylbenzoate
PubChem CID90755971
Molecular FormulaC31H31ClN2O5S
Molecular Weight579.12 g/mol
Exact Mass578.16
IUPAC Namemethyl 4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)c2ccc(CC(C)N(Cc3ccccc3)CC(O)c3ccc(Cl)nc3)cc2)cc1
InChIInChI=1S/C31H31ClN2O5S/c1-22(34(20-24-6-4-3-5-7-24)21-29(35)26-12-17-30(32)33-19-26)18-23-8-13-27(14-9-23)40(37,38)28-15-10-25(11-16-28)31(36)39-2/h3-17,19,22,29,35H,18,20-21H2,1-2H3
InChIKeyNOBZABMIYXZGNU-UHFFFAOYSA-N
XLogP5.52
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.12
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonylbenzoate with MolForge

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Related Compounds

[4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate
CID 90894634
5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide
CID 87968113
4-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoic acid
CID 87673695
methyl 4-[[(6-chloropyridine-3-carbonyl)-methylamino]methyl]benzoate
CID 37417334
3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid
CID 87968490
(1S)-2-[benzyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-[3,5-bis(phenylmethoxy)phenyl]ethanol
CID 16735885
methyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate
CID 67666844
N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide
CID 54019489
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate
CID 123906690
methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate
CID 66601084
5-[4-[2-[[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-phenylpropan-2-yl]amino]ethyl]phenyl]sulfonyl-N-ethyl-2-phenylmethoxybenzamide
CID 87967671
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
CID 123743688

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonylbenzoate?
The IUPAC name of methyl 4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonylbenzoate (CID 90755971) is methyl 4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)c2ccc(CC(C)N(Cc3ccccc3)CC(O)c3ccc(Cl)nc3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonylbenzoate?
The InChIKey is NOBZABMIYXZGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN2O5S/c1-22(34(20-24-6-4-3-5-7-24)21-29(35)26-12-17-30(32)33-19-26)18-23-8-13-27(14-9-23)40(37,38)28-15-10-25(11-16-28)31(36)39-2/h3-17,19,22,29,35H,18,20-21H2,1-2H3.
What are the key properties of methyl 4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonylbenzoate?
methyl 4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonylbenzoate has a molecular weight of 579.12 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonylbenzoate is sourced from PubChem (CID 90755971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).