tert-butyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]piperidine-1-carboxylate

C20H30N2O5S — CID 54403218

IUPACtert-butyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)C2CCCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H30N2O5S/c1-15-9-11-16(12-10-15)28(25,26)21(5)14-18(23)17-8-6-7-13-22(17)19(24)27-20(2,3)4/h9-12,17H,6-8,13-14H2,1-5H3
InChIKeyVFDGNYMBRRLXPI-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.97
Rot. Bonds5

About tert-butyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]piperidine-1-carboxylate

tert-butyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]piperidine-1-carboxylate (PubChem CID 54403218) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is tert-butyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]piperidine-1-carboxylate
PubChem CID54403218
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Nametert-butyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)C2CCCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H30N2O5S/c1-15-9-11-16(12-10-15)28(25,26)21(5)14-18(23)17-8-6-7-13-22(17)19(24)27-20(2,3)4/h9-12,17H,6-8,13-14H2,1-5H3
InChIKeyVFDGNYMBRRLXPI-UHFFFAOYSA-N
XLogP2.97
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-{N-cyclohexyl-N-[(4-methylphenyl)sulfonyl]glycyl}piperazine-1-carboxylate
CID 2925960
1-[(4-Methylphenyl)sulfonyl]-5-[(4-methyl-1-piperazinyl)carbonyl]-2-pyrrolidinone
CID 2956144
1-[(4-Methylphenyl)sulfonyl]-5-(piperidin-1-ylcarbonyl)pyrrolidin-2-one
CID 2956252
Ethyl 4-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperazine-1-carboxylate
CID 16250954
ethyl 4-{[(4-methylphenyl)sulfonyl]amino}tetrahydro-1(2H)-pyridinecarboxylate
CID 2815493
Ethyl 4-[3-[4-(tert-butylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 1090665
1-Methyl-4-[1-(4-methylbenzenesulfonyl)piperidine-2-carbonyl]piperazine
CID 3285878
tert-Butyl 1-methyl-4-pentenyl((4-methylphenyl)sulfonyl)carbamate
CID 367947
Ethyl 4-[3-[4-(propan-2-ylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 1090480
4,N-Dimethyl-N-(4-oxo-4-piperidin-1-yl-butyl)-benzenesulfonamide
CID 3129560
tert-butyl (2S)-2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 16248402
(S)-2-sec-Butyl-3-oxo-4-(toluene-4-sulfonyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 44350497

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]piperidine-1-carboxylate (CID 54403218) is tert-butyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)N(C)CC(=O)C2CCCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]piperidine-1-carboxylate?
The InChIKey is VFDGNYMBRRLXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-15-9-11-16(12-10-15)28(25,26)21(5)14-18(23)17-8-6-7-13-22(17)19(24)27-20(2,3)4/h9-12,17H,6-8,13-14H2,1-5H3.
What are the key properties of tert-butyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]piperidine-1-carboxylate?
tert-butyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]piperidine-1-carboxylate has a molecular weight of 410.54 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]piperidine-1-carboxylate is sourced from PubChem (CID 54403218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).