methyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate

C27H29ClN2O6S — CID 77283525

IUPACmethyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate
SMILESCCC(c1ccccc1)N(Cc1ccc(C(=O)NC(CO)C(=O)OC)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClN2O6S/c1-3-25(20-7-5-4-6-8-20)30(37(34,35)23-15-13-22(28)14-16-23)17-19-9-11-21(12-10-19)26(32)29-24(18-31)27(33)36-2/h4-16,24-25,31H,3,17-18H2,1-2H3,(H,29,32)
InChIKeyMWFAJGQKKAUDOF-UHFFFAOYSA-N
MW545.06 g/mol
LogP3.95
Rot. Bonds11

About methyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate

methyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate (PubChem CID 77283525) has the molecular formula C27H29ClN2O6S and a molecular weight of 545.06 g/mol. Its IUPAC name is methyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate
PubChem CID77283525
Molecular FormulaC27H29ClN2O6S
Molecular Weight545.06 g/mol
Exact Mass544.14
IUPAC Namemethyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate
SMILESCCC(c1ccccc1)N(Cc1ccc(C(=O)NC(CO)C(=O)OC)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClN2O6S/c1-3-25(20-7-5-4-6-8-20)30(37(34,35)23-15-13-22(28)14-16-23)17-19-9-11-21(12-10-19)26(32)29-24(18-31)27(33)36-2/h4-16,24-25,31H,3,17-18H2,1-2H3,(H,29,32)
InChIKeyMWFAJGQKKAUDOF-UHFFFAOYSA-N
XLogP3.95
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.06
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate with MolForge

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Related Compounds

methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate
CID 123906690
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
CID 123743688
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
5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid
CID 77283495
4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid
CID 123657113
4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide
CID 77244914
methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
CID 43407091
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(1R)-1-phenylpropyl]benzamide
CID 92683507
4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid
CID 66978883
N-benzyl-4-chloro-N-[[4-[(propanoylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
CID 26861330
4-[benzyl(propan-2-yl)sulfamoyl]-N-propylbenzamide
CID 109057880

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate (CID 77283525) is methyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate is CCC(c1ccccc1)N(Cc1ccc(C(=O)NC(CO)C(=O)OC)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate?
The InChIKey is MWFAJGQKKAUDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O6S/c1-3-25(20-7-5-4-6-8-20)30(37(34,35)23-15-13-22(28)14-16-23)17-19-9-11-21(12-10-19)26(32)29-24(18-31)27(33)36-2/h4-16,24-25,31H,3,17-18H2,1-2H3,(H,29,32).
What are the key properties of methyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate?
methyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate has a molecular weight of 545.06 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 77283525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).