methyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate

C20H24ClNO6S — CID 123364100

IUPACmethyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(C)(CO)C(C)O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H24ClNO6S/c1-14(24)20(2,13-23)22(29(26,27)18-10-8-17(21)9-11-18)12-15-4-6-16(7-5-15)19(25)28-3/h4-11,14,23-24H,12-13H2,1-3H3
InChIKeySEGAEZNIYDQBOC-UHFFFAOYSA-N
MW441.93 g/mol
LogP2.45
Rot. Bonds8

About methyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate

methyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate (PubChem CID 123364100) has the molecular formula C20H24ClNO6S and a molecular weight of 441.93 g/mol. Its IUPAC name is methyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
PubChem CID123364100
Molecular FormulaC20H24ClNO6S
Molecular Weight441.93 g/mol
Exact Mass441.10
IUPAC Namemethyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(C)(CO)C(C)O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H24ClNO6S/c1-14(24)20(2,13-23)22(29(26,27)18-10-8-17(21)9-11-18)12-15-4-6-16(7-5-15)19(25)28-3/h4-11,14,23-24H,12-13H2,1-3H3
InChIKeySEGAEZNIYDQBOC-UHFFFAOYSA-N
XLogP2.45
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
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methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate
CID 78107937
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate
CID 123906690
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CID 1021052
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate (CID 123364100) is methyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate is COC(=O)c1ccc(CN(C(C)(CO)C(C)O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate?
The InChIKey is SEGAEZNIYDQBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO6S/c1-14(24)20(2,13-23)22(29(26,27)18-10-8-17(21)9-11-18)12-15-4-6-16(7-5-15)19(25)28-3/h4-11,14,23-24H,12-13H2,1-3H3.
What are the key properties of methyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate?
methyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate has a molecular weight of 441.93 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 123364100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).