(2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide

C14H17N3O4S — CID 87934381

IUPAC(2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide
SMILESCC(=O)N[C@@H](CS(=O)(=O)Cc1ccccc1)C(=O)NCC#N
InChIInChI=1S/C14H17N3O4S/c1-11(18)17-13(14(19)16-8-7-15)10-22(20,21)9-12-5-3-2-4-6-12/h2-6,13H,8-10H2,1H3,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKeyYATHEHGNTGKUPI-ZDUSSCGKSA-N
MW323.37 g/mol
LogP-0.25
Rot. Bonds7

About (2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide

(2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide (PubChem CID 87934381) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is (2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide
PubChem CID87934381
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name(2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide
SMILESCC(=O)N[C@@H](CS(=O)(=O)Cc1ccccc1)C(=O)NCC#N
InChIInChI=1S/C14H17N3O4S/c1-11(18)17-13(14(19)16-8-7-15)10-22(20,21)9-12-5-3-2-4-6-12/h2-6,13H,8-10H2,1H3,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKeyYATHEHGNTGKUPI-ZDUSSCGKSA-N
XLogP-0.25
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 59923426
N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 18381752
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
[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid
CID 142051589
[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate
CID 57451896
(2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid
CID 107775072
2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
CID 87927995
2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid
CID 107768303
2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid
CID 107768165
(2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide
CID 91031779

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide?
The IUPAC name of (2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide (CID 87934381) is (2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide.
What is the SMILES notation for (2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide?
The canonical SMILES for (2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide is CC(=O)N[C@@H](CS(=O)(=O)Cc1ccccc1)C(=O)NCC#N.
What is the InChIKey of (2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide?
The InChIKey is YATHEHGNTGKUPI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-11(18)17-13(14(19)16-8-7-15)10-22(20,21)9-12-5-3-2-4-6-12/h2-6,13H,8-10H2,1H3,(H,16,19)(H,17,18)/t13-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide?
(2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide has a molecular weight of 323.37 g/mol, XLogP of -0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide is sourced from PubChem (CID 87934381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).