methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate

C23H22ClNO5S — CID 123743688

IUPACmethyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN([C@H](CO)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H22ClNO5S/c1-30-23(27)19-9-7-17(8-10-19)15-25(31(28,29)21-5-3-2-4-6-21)22(16-26)18-11-13-20(24)14-12-18/h2-14,22,26H,15-16H2,1H3/t22-/m1/s1
InChIKeyNBZDNYCBMZHDPH-JOCHJYFZSA-N
MW459.95 g/mol
LogP4.05
Rot. Bonds8

About methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate

methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate (PubChem CID 123743688) has the molecular formula C23H22ClNO5S and a molecular weight of 459.95 g/mol. Its IUPAC name is methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
PubChem CID123743688
Molecular FormulaC23H22ClNO5S
Molecular Weight459.95 g/mol
Exact Mass459.09
IUPAC Namemethyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN([C@H](CO)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H22ClNO5S/c1-30-23(27)19-9-7-17(8-10-19)15-25(31(28,29)21-5-3-2-4-6-21)22(16-26)18-11-13-20(24)14-12-18/h2-14,22,26H,15-16H2,1H3/t22-/m1/s1
InChIKeyNBZDNYCBMZHDPH-JOCHJYFZSA-N
XLogP4.05
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate
CID 123906690
methyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate
CID 77283525
5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid
CID 77283495
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate
CID 1021052
4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid
CID 66978883
methyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 123364100
methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate
CID 78107937
4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid
CID 123657113
methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 58128955
4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 67117642
3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid
CID 67117598

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate (CID 123743688) is methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate is COC(=O)c1ccc(CN([C@H](CO)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate?
The InChIKey is NBZDNYCBMZHDPH-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22ClNO5S/c1-30-23(27)19-9-7-17(8-10-19)15-25(31(28,29)21-5-3-2-4-6-21)22(16-26)18-11-13-20(24)14-12-18/h2-14,22,26H,15-16H2,1H3/t22-/m1/s1.
What are the key properties of methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate?
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate has a molecular weight of 459.95 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate is sourced from PubChem (CID 123743688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).