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

C24H24ClNO4S — CID 123906690

IUPACmethyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate
SMILESCC[C@@H](c1ccc(Cl)cc1)N(Cc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24ClNO4S/c1-3-23(19-13-15-21(25)16-14-19)26(31(28,29)22-7-5-4-6-8-22)17-18-9-11-20(12-10-18)24(27)30-2/h4-16,23H,3,17H2,1-2H3/t23-/m0/s1
InChIKeyNHBPNXNUKTZZBH-QHCPKHFHSA-N
MW457.98 g/mol
LogP5.47
Rot. Bonds8

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

methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate (PubChem CID 123906690) has the molecular formula C24H24ClNO4S and a molecular weight of 457.98 g/mol. Its IUPAC name is methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate
PubChem CID123906690
Molecular FormulaC24H24ClNO4S
Molecular Weight457.98 g/mol
Exact Mass457.11
IUPAC Namemethyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate
SMILESCC[C@@H](c1ccc(Cl)cc1)N(Cc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24ClNO4S/c1-3-23(19-13-15-21(25)16-14-19)26(31(28,29)22-7-5-4-6-8-22)17-18-9-11-20(12-10-18)24(27)30-2/h4-16,23H,3,17H2,1-2H3/t23-/m0/s1
InChIKeyNHBPNXNUKTZZBH-QHCPKHFHSA-N
XLogP5.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
CID 123743688
methyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate
CID 77283525
4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid
CID 123657113
3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid
CID 67117598
methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate
CID 78107937
4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 67117642
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate
CID 1021052
methyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 123364100
4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide
CID 77244914
methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 58128955
5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid
CID 77283495

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate (CID 123906690) is methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate is CC[C@@H](c1ccc(Cl)cc1)N(Cc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate?
The InChIKey is NHBPNXNUKTZZBH-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24ClNO4S/c1-3-23(19-13-15-21(25)16-14-19)26(31(28,29)22-7-5-4-6-8-22)17-18-9-11-20(12-10-18)24(27)30-2/h4-16,23H,3,17H2,1-2H3/t23-/m0/s1.
What are the key properties of methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate?
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate has a molecular weight of 457.98 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate is sourced from PubChem (CID 123906690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).