N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide

C17H22N4O5S — CID 18337051

IUPACN-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESN#CCNC(=O)C(CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1
InChIInChI=1S/C17H22N4O5S/c18-6-7-19-16(22)15(20-17(23)21-8-10-26-11-9-21)13-27(24,25)12-14-4-2-1-3-5-14/h1-5,15H,7-13H2,(H,19,22)(H,20,23)
InChIKeyQDRLHSXZYGMMCC-UHFFFAOYSA-N
MW394.45 g/mol
LogP-0.35
Rot. Bonds7

About N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 18337051) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID18337051
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC NameN-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESN#CCNC(=O)C(CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1
InChIInChI=1S/C17H22N4O5S/c18-6-7-19-16(22)15(20-17(23)21-8-10-26-11-9-21)13-27(24,25)12-14-4-2-1-3-5-14/h1-5,15H,7-13H2,(H,19,22)(H,20,23)
InChIKeyQDRLHSXZYGMMCC-UHFFFAOYSA-N
XLogP-0.35
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 18337051) is N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide is N#CCNC(=O)C(CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1.
What is the InChIKey of N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is QDRLHSXZYGMMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c18-6-7-19-16(22)15(20-17(23)21-8-10-26-11-9-21)13-27(24,25)12-14-4-2-1-3-5-14/h1-5,15H,7-13H2,(H,19,22)(H,20,23).
What are the key properties of N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide?
N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 394.45 g/mol, XLogP of -0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 18337051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).