ethyl 2-[[(3S)-3-[(benzylsulfonylamino)methyl]piperidine-1-carbonyl]amino]acetate

C18H27N3O5S — CID 42567032

IUPACethyl 2-[[(3S)-3-[(benzylsulfonylamino)methyl]piperidine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCC[C@H](CNS(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C18H27N3O5S/c1-2-26-17(22)12-19-18(23)21-10-6-9-16(13-21)11-20-27(24,25)14-15-7-4-3-5-8-15/h3-5,7-8,16,20H,2,6,9-14H2,1H3,(H,19,23)/t16-/m1/s1
InChIKeyXXVSKSTZNWFNGV-MRXNPFEDSA-N
MW397.50 g/mol
LogP1.09
Rot. Bonds8

About ethyl 2-[[(3S)-3-[(benzylsulfonylamino)methyl]piperidine-1-carbonyl]amino]acetate

ethyl 2-[[(3S)-3-[(benzylsulfonylamino)methyl]piperidine-1-carbonyl]amino]acetate (PubChem CID 42567032) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 2-[[(3S)-3-[(benzylsulfonylamino)methyl]piperidine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3S)-3-[(benzylsulfonylamino)methyl]piperidine-1-carbonyl]amino]acetate
PubChem CID42567032
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Nameethyl 2-[[(3S)-3-[(benzylsulfonylamino)methyl]piperidine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCC[C@H](CNS(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C18H27N3O5S/c1-2-26-17(22)12-19-18(23)21-10-6-9-16(13-21)11-20-27(24,25)14-15-7-4-3-5-8-15/h3-5,7-8,16,20H,2,6,9-14H2,1H3,(H,19,23)/t16-/m1/s1
InChIKeyXXVSKSTZNWFNGV-MRXNPFEDSA-N
XLogP1.09
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(3-aminopiperidine-1-carbonyl)amino]acetate
CID 61403470
ethyl 2-[[(3R)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]amino]acetate
CID 42533742
ethyl 2-[[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]amino]acetate
CID 42533744
ethyl 2-[[3-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]acetate
CID 45180239
N-[[(3S)-1-(6-oxo-1H-pyrazine-3-carbonyl)piperidin-3-yl]methyl]-1-phenylmethanesulfonamide
CID 97268000
1-phenyl-N-[[(3S)-1-propylsulfonylpiperidin-3-yl]methyl]methanesulfonamide
CID 97273714
N-[[(3S)-1-(2-phenylmethoxyacetyl)piperidin-3-yl]methyl]methanesulfonamide
CID 94029580
benzyl N-[(2R)-1-[(3R)-3-(methanesulfonamidomethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 51727543
N-[(1-benzylpiperidin-3-yl)methyl]ethanesulfonamide
CID 47454552
N-[[(3R)-1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidin-3-yl]methyl]-1-phenylmethanesulfonamide
CID 26399178
phenyl 3-[(sulfamoylamino)methyl]piperidine-1-carboxylate
CID 61132158
1-phenyl-N-[[(3S)-1-(thian-4-yl)piperidin-3-yl]methyl]methanesulfonamide
CID 42193248

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-3-[(benzylsulfonylamino)methyl]piperidine-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[(3S)-3-[(benzylsulfonylamino)methyl]piperidine-1-carbonyl]amino]acetate (CID 42567032) is ethyl 2-[[(3S)-3-[(benzylsulfonylamino)methyl]piperidine-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(3S)-3-[(benzylsulfonylamino)methyl]piperidine-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(3S)-3-[(benzylsulfonylamino)methyl]piperidine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCC[C@H](CNS(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of ethyl 2-[[(3S)-3-[(benzylsulfonylamino)methyl]piperidine-1-carbonyl]amino]acetate?
The InChIKey is XXVSKSTZNWFNGV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-2-26-17(22)12-19-18(23)21-10-6-9-16(13-21)11-20-27(24,25)14-15-7-4-3-5-8-15/h3-5,7-8,16,20H,2,6,9-14H2,1H3,(H,19,23)/t16-/m1/s1.
What are the key properties of ethyl 2-[[(3S)-3-[(benzylsulfonylamino)methyl]piperidine-1-carbonyl]amino]acetate?
ethyl 2-[[(3S)-3-[(benzylsulfonylamino)methyl]piperidine-1-carbonyl]amino]acetate has a molecular weight of 397.50 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S)-3-[(benzylsulfonylamino)methyl]piperidine-1-carbonyl]amino]acetate is sourced from PubChem (CID 42567032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).