ethyl N-[4-methyl-1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]pentan-2-yl]carbamate

C22H35N3O5S — CID 46432492

IUPACethyl N-[4-methyl-1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]pentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)CC(C)C
InChIInChI=1S/C22H35N3O5S/c1-5-30-22(27)24-19(14-16(2)3)15-23-21(26)18-6-8-20(9-7-18)31(28,29)25-12-10-17(4)11-13-25/h6-9,16-17,19H,5,10-15H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyCUBPNDRKEUHIMJ-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.00
Rot. Bonds9

About ethyl N-[4-methyl-1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]pentan-2-yl]carbamate

ethyl N-[4-methyl-1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]pentan-2-yl]carbamate (PubChem CID 46432492) has the molecular formula C22H35N3O5S and a molecular weight of 453.61 g/mol. Its IUPAC name is ethyl N-[4-methyl-1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-methyl-1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]pentan-2-yl]carbamate
PubChem CID46432492
Molecular FormulaC22H35N3O5S
Molecular Weight453.61 g/mol
Exact Mass453.23
IUPAC Nameethyl N-[4-methyl-1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]pentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)CC(C)C
InChIInChI=1S/C22H35N3O5S/c1-5-30-22(27)24-19(14-16(2)3)15-23-21(26)18-6-8-20(9-7-18)31(28,29)25-12-10-17(4)11-13-25/h6-9,16-17,19H,5,10-15H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyCUBPNDRKEUHIMJ-UHFFFAOYSA-N
XLogP3.00
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[4-methyl-1-[[4-(methylsulfamoyl)benzoyl]amino]pentan-2-yl]carbamate
CID 46432540
N-(4-methyl-2-morpholin-4-ylpentyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 24633664
N-[2-(ethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119504648
4-(3-methylpiperidin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide
CID 109058847
4-(4-methylpiperidin-1-yl)sulfonyl-N-[(1R)-1-phenylethyl]benzamide
CID 7536036
ethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119974949
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 8983500
N-[3-(cyclopropylmethoxy)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 31849879
4-(4-methylpiperidin-1-yl)sulfonyl-N-(1-pyridin-4-ylethyl)benzamide
CID 24542593
N-(1-amino-2,4-dimethylpentan-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 119597476
N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 8501899
N-(3-aminobutyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 119499240

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-methyl-1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]pentan-2-yl]carbamate?
The IUPAC name of ethyl N-[4-methyl-1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]pentan-2-yl]carbamate (CID 46432492) is ethyl N-[4-methyl-1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-methyl-1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]pentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-methyl-1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]pentan-2-yl]carbamate is CCOC(=O)NC(CNC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)CC(C)C.
What is the InChIKey of ethyl N-[4-methyl-1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]pentan-2-yl]carbamate?
The InChIKey is CUBPNDRKEUHIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5S/c1-5-30-22(27)24-19(14-16(2)3)15-23-21(26)18-6-8-20(9-7-18)31(28,29)25-12-10-17(4)11-13-25/h6-9,16-17,19H,5,10-15H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of ethyl N-[4-methyl-1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]pentan-2-yl]carbamate?
ethyl N-[4-methyl-1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]pentan-2-yl]carbamate has a molecular weight of 453.61 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-methyl-1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 46432492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).