methyl 2-methyl-5-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]sulfamoyl]benzoate

C22H28N2O4S — CID 100606052

IUPACmethyl 2-methyl-5-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N[C@@H](C)c2ccc(N3CCCCC3)cc2)ccc1C
InChIInChI=1S/C22H28N2O4S/c1-16-7-12-20(15-21(16)22(25)28-3)29(26,27)23-17(2)18-8-10-19(11-9-18)24-13-5-4-6-14-24/h7-12,15,17,23H,4-6,13-14H2,1-3H3/t17-/m0/s1
InChIKeySJHWLPMCLJABJZ-KRWDZBQOSA-N
MW416.54 g/mol
LogP3.81
Rot. Bonds6

About methyl 2-methyl-5-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]sulfamoyl]benzoate

methyl 2-methyl-5-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]sulfamoyl]benzoate (PubChem CID 100606052) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is methyl 2-methyl-5-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]sulfamoyl]benzoate
PubChem CID100606052
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Namemethyl 2-methyl-5-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N[C@@H](C)c2ccc(N3CCCCC3)cc2)ccc1C
InChIInChI=1S/C22H28N2O4S/c1-16-7-12-20(15-21(16)22(25)28-3)29(26,27)23-17(2)18-8-10-19(11-9-18)24-13-5-4-6-14-24/h7-12,15,17,23H,4-6,13-14H2,1-3H3/t17-/m0/s1
InChIKeySJHWLPMCLJABJZ-KRWDZBQOSA-N
XLogP3.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze methyl 2-methyl-5-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]sulfamoyl]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 5-[[(1S)-1-(4-ethylphenyl)ethyl]sulfamoyl]-2-methylbenzoate
CID 100500705
methyl 5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate
CID 133265218
4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 92677584
1-(cyclopropanecarbonyl)-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 100738258
methyl 5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-2-methylbenzoate
CID 100763986
3-(azepane-1-carbonyl)-4-methoxy-N-[1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 46771236
3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 100735815
methyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate
CID 100570774
3-[[(1S)-1-phenylethyl]sulfamoyl]-N-(4-piperidin-1-ylphenyl)benzamide
CID 25362186
4-fluoro-3-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 100696059
methyl 5-[1-(4-methoxyphenyl)propylsulfamoyl]-2-methylbenzoate
CID 133161339
4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 28633946

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-methyl-5-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]sulfamoyl]benzoate (CID 100606052) is methyl 2-methyl-5-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-methyl-5-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-methyl-5-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]sulfamoyl]benzoate is COC(=O)c1cc(S(=O)(=O)N[C@@H](C)c2ccc(N3CCCCC3)cc2)ccc1C.
What is the InChIKey of methyl 2-methyl-5-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]sulfamoyl]benzoate?
The InChIKey is SJHWLPMCLJABJZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16-7-12-20(15-21(16)22(25)28-3)29(26,27)23-17(2)18-8-10-19(11-9-18)24-13-5-4-6-14-24/h7-12,15,17,23H,4-6,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl 2-methyl-5-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]sulfamoyl]benzoate?
methyl 2-methyl-5-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]sulfamoyl]benzoate has a molecular weight of 416.54 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]sulfamoyl]benzoate is sourced from PubChem (CID 100606052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).