[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate

C16H21N3O6S — CID 57451896

IUPAC[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)OC(CS(=O)(=O)Cc1ccccc1)C(=O)NCC#N
InChIInChI=1S/C16H21N3O6S/c1-24-10-9-19-16(21)25-14(15(20)18-8-7-17)12-26(22,23)11-13-5-3-2-4-6-13/h2-6,14H,8-12H2,1H3,(H,18,20)(H,19,21)
InChIKeyLWNNLSDXCAFEMI-UHFFFAOYSA-N
MW383.43 g/mol
LogP-0.02
Rot. Bonds10

About [3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate

[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate (PubChem CID 57451896) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is [3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Name[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate
PubChem CID57451896
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC Name[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)OC(CS(=O)(=O)Cc1ccccc1)C(=O)NCC#N
InChIInChI=1S/C16H21N3O6S/c1-24-10-9-19-16(21)25-14(15(20)18-8-7-17)12-26(22,23)11-13-5-3-2-4-6-13/h2-6,14H,8-12H2,1H3,(H,18,20)(H,19,21)
InChIKeyLWNNLSDXCAFEMI-UHFFFAOYSA-N
XLogP-0.02
TPSA134.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 59923435
(2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide
CID 87934381
N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 18381752
(2S)-N-(2-methoxyethyl)-2-methyl-3-phenylpropanamide
CID 141196582
3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 59923426
N-[3-[(4-bromophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 18381837
1-benzylsulfonyl-3-methoxypropan-2-ol
CID 6456201
2-(benzenesulfonyl)-N-(2-methoxyethyl)propanamide
CID 47119405
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate
CID 9382932
N-(2-methoxyethyl)-2-phenoxybutanamide
CID 2932914
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833215
benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate
CID 10016506

Frequently Asked Questions

What is the IUPAC name of [3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate?
The IUPAC name of [3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate (CID 57451896) is [3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate.
What is the SMILES notation for [3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate?
The canonical SMILES for [3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate is COCCNC(=O)OC(CS(=O)(=O)Cc1ccccc1)C(=O)NCC#N.
What is the InChIKey of [3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate?
The InChIKey is LWNNLSDXCAFEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-24-10-9-19-16(21)25-14(15(20)18-8-7-17)12-26(22,23)11-13-5-3-2-4-6-13/h2-6,14H,8-12H2,1H3,(H,18,20)(H,19,21).
What are the key properties of [3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate?
[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate has a molecular weight of 383.43 g/mol, XLogP of -0.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 57451896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).