methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate

C23H28ClNO4S — CID 78107937

IUPACmethyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate
SMILESCCC(C1CCCC1)N(Cc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H28ClNO4S/c1-3-22(18-6-4-5-7-18)25(30(27,28)21-14-12-20(24)13-15-21)16-17-8-10-19(11-9-17)23(26)29-2/h8-15,18,22H,3-7,16H2,1-2H3
InChIKeyGSCLZQVWTYIKCB-UHFFFAOYSA-N
MW450.00 g/mol
LogP5.29
Rot. Bonds8

About methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate

methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate (PubChem CID 78107937) has the molecular formula C23H28ClNO4S and a molecular weight of 450.00 g/mol. Its IUPAC name is methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate
PubChem CID78107937
Molecular FormulaC23H28ClNO4S
Molecular Weight450.00 g/mol
Exact Mass449.14
IUPAC Namemethyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate
SMILESCCC(C1CCCC1)N(Cc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H28ClNO4S/c1-3-22(18-6-4-5-7-18)25(30(27,28)21-14-12-20(24)13-15-21)16-17-8-10-19(11-9-17)23(26)29-2/h8-15,18,22H,3-7,16H2,1-2H3
InChIKeyGSCLZQVWTYIKCB-UHFFFAOYSA-N
XLogP5.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.00
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)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 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
CID 123743688
methyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate
CID 58718454
methyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate
CID 90364669
methyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 123364100
ethyl 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoate
CID 69491345
methyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate
CID 2909473
methyl 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 26526871
methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 58128955
methyl 4-[cyclopropyl(1-cyclopropylpropyl)amino]benzoate
CID 156776202
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide
CID 54583683

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate (CID 78107937) is methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate is CCC(C1CCCC1)N(Cc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate?
The InChIKey is GSCLZQVWTYIKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4S/c1-3-22(18-6-4-5-7-18)25(30(27,28)21-14-12-20(24)13-15-21)16-17-8-10-19(11-9-17)23(26)29-2/h8-15,18,22H,3-7,16H2,1-2H3.
What are the key properties of methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate?
methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate has a molecular weight of 450.00 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate is sourced from PubChem (CID 78107937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).