3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide

C21H21N3O5S — CID 59923426

IUPAC3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
SMILESCC(=O)c1cccc(C(=O)N[C@@H](CS(=O)(=O)Cc2ccccc2)C(=O)NCC#N)c1
InChIInChI=1S/C21H21N3O5S/c1-15(25)17-8-5-9-18(12-17)20(26)24-19(21(27)23-11-10-22)14-30(28,29)13-16-6-3-2-4-7-16/h2-9,12,19H,11,13-14H2,1H3,(H,23,27)(H,24,26)/t19-/m0/s1
InChIKeyYJNUBWSTOFPBTQ-IBGZPJMESA-N
MW427.48 g/mol
LogP1.24
Rot. Bonds9

About 3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide

3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide (PubChem CID 59923426) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
PubChem CID59923426
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
SMILESCC(=O)c1cccc(C(=O)N[C@@H](CS(=O)(=O)Cc2ccccc2)C(=O)NCC#N)c1
InChIInChI=1S/C21H21N3O5S/c1-15(25)17-8-5-9-18(12-17)20(26)24-19(21(27)23-11-10-22)14-30(28,29)13-16-6-3-2-4-7-16/h2-9,12,19H,11,13-14H2,1H3,(H,23,27)(H,24,26)/t19-/m0/s1
InChIKeyYJNUBWSTOFPBTQ-IBGZPJMESA-N
XLogP1.24
TPSA133.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 18381752
(2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide
CID 87934381
N-[3-[(4-bromophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 18381837
N-[1-(cyanomethylamino)-1-oxo-3-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]propan-2-yl]benzamide
CID 18381857
3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 85049886
N-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide
CID 18381824
N-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 23018532
N-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide
CID 10294577
3-acetyl-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide
CID 20769584
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate
CID 57451896

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide (CID 59923426) is 3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide is CC(=O)c1cccc(C(=O)N[C@@H](CS(=O)(=O)Cc2ccccc2)C(=O)NCC#N)c1.
What is the InChIKey of 3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide?
The InChIKey is YJNUBWSTOFPBTQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-15(25)17-8-5-9-18(12-17)20(26)24-19(21(27)23-11-10-22)14-30(28,29)13-16-6-3-2-4-7-16/h2-9,12,19H,11,13-14H2,1H3,(H,23,27)(H,24,26)/t19-/m0/s1.
What are the key properties of 3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide?
3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide has a molecular weight of 427.48 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 59923426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).