methyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate

C22H26N2O5S — CID 40881781

IUPACmethyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1
InChIInChI=1S/C22H26N2O5S/c1-16-5-3-4-14-24(16)30(27,28)20-12-10-18(11-13-20)21(25)23-15-17-6-8-19(9-7-17)22(26)29-2/h6-13,16H,3-5,14-15H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyMYWZLJKVZVFIAZ-INIZCTEOSA-N
MW430.53 g/mol
LogP2.97
Rot. Bonds6

About methyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate

methyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate (PubChem CID 40881781) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate
PubChem CID40881781
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Namemethyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1
InChIInChI=1S/C22H26N2O5S/c1-16-5-3-4-14-24(16)30(27,28)20-12-10-18(11-13-20)21(25)23-15-17-6-8-19(9-7-17)22(26)29-2/h6-13,16H,3-5,14-15H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyMYWZLJKVZVFIAZ-INIZCTEOSA-N
XLogP2.97
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 55657177
4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-nitrophenyl)methyl]benzamide
CID 60535859
N-[3-(2-methoxyethoxy)propyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55408143
methyl 4-[[[4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate
CID 41210171
N-[2-(methylamino)propyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 120832996
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55395914
N-(3-aminopropyl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119408692
4-(2-methylpiperidin-1-yl)sulfonyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide
CID 46431882
methyl 4-[[methyl-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]methyl]benzoate
CID 46402513
N-[2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]ethyl]pyridine-4-carboxamide
CID 110291796
N-benzyl-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-4-carboxamide
CID 46613222

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate (CID 40881781) is methyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1.
What is the InChIKey of methyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate?
The InChIKey is MYWZLJKVZVFIAZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-16-5-3-4-14-24(16)30(27,28)20-12-10-18(11-13-20)21(25)23-15-17-6-8-19(9-7-17)22(26)29-2/h6-13,16H,3-5,14-15H2,1-2H3,(H,23,25)/t16-/m0/s1.
What are the key properties of methyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate?
methyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate has a molecular weight of 430.53 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate is sourced from PubChem (CID 40881781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).