methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate

C22H26N2O5S — CID 43909281

IUPACmethyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)c1
InChIInChI=1S/C22H26N2O5S/c1-16-5-3-6-17(13-16)15-30(27,28)24-11-9-18(10-12-24)21(25)23-20-8-4-7-19(14-20)22(26)29-2/h3-8,13-14,18H,9-12,15H2,1-2H3,(H,23,25)
InChIKeyWYWWMZCXEZMQQK-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.96
Rot. Bonds6

About methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate

methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 43909281) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
PubChem CID43909281
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Namemethyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)c1
InChIInChI=1S/C22H26N2O5S/c1-16-5-3-6-17(13-16)15-30(27,28)24-11-9-18(10-12-24)21(25)23-20-8-4-7-19(14-20)22(26)29-2/h3-8,13-14,18H,9-12,15H2,1-2H3,(H,23,25)
InChIKeyWYWWMZCXEZMQQK-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(3-carbamoylphenyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 53284068
ethyl 3-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43910213
methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate
CID 43556348
ethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 92683990
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 43908931
1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 28633746
1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide
CID 28565911
methyl 3-[[1-[2-(4-methylphenyl)acetyl]piperidine-4-carbonyl]amino]benzoate
CID 113007991
methyl 4-[[1-[(3-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 45007013
N-(4-acetamidophenyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 38013728
methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119964023

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate (CID 43909281) is methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)c1.
What is the InChIKey of methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is WYWWMZCXEZMQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-16-5-3-6-17(13-16)15-30(27,28)24-11-9-18(10-12-24)21(25)23-20-8-4-7-19(14-20)22(26)29-2/h3-8,13-14,18H,9-12,15H2,1-2H3,(H,23,25).
What are the key properties of methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate?
methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 430.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 43909281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).