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

C18H18N4O4S — CID 18381752

IUPACN-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESN#CCNC(=O)C(CS(=O)(=O)Cc1ccccc1)NC(=O)c1ccncc1
InChIInChI=1S/C18H18N4O4S/c19-8-11-21-18(24)16(22-17(23)15-6-9-20-10-7-15)13-27(25,26)12-14-4-2-1-3-5-14/h1-7,9-10,16H,11-13H2,(H,21,24)(H,22,23)
InChIKeyPHHODGGHWSOOMM-UHFFFAOYSA-N
MW386.43 g/mol
LogP0.43
Rot. Bonds8

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

N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide (PubChem CID 18381752) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide
PubChem CID18381752
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESN#CCNC(=O)C(CS(=O)(=O)Cc1ccccc1)NC(=O)c1ccncc1
InChIInChI=1S/C18H18N4O4S/c19-8-11-21-18(24)16(22-17(23)15-6-9-20-10-7-15)13-27(25,26)12-14-4-2-1-3-5-14/h1-7,9-10,16H,11-13H2,(H,21,24)(H,22,23)
InChIKeyPHHODGGHWSOOMM-UHFFFAOYSA-N
XLogP0.43
TPSA129.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.43
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
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
(2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide
CID 87934381
N-[1-(cyanomethylamino)-1-oxo-3-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]propan-2-yl]benzamide
CID 18381857
N-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide
CID 18381824
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 87849842
N-(4-phenylbutan-2-yl)pyridine-4-carboxamide
CID 3246771
N-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide
CID 10294577
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
N-[(2R)-3-(4-benzylphenyl)sulfonyl-1-(hydroxyamino)-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 142029516
[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate
CID 57451896

Frequently Asked Questions

What is the IUPAC name of N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide (CID 18381752) is N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide is N#CCNC(=O)C(CS(=O)(=O)Cc1ccccc1)NC(=O)c1ccncc1.
What is the InChIKey of N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide?
The InChIKey is PHHODGGHWSOOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c19-8-11-21-18(24)16(22-17(23)15-6-9-20-10-7-15)13-27(25,26)12-14-4-2-1-3-5-14/h1-7,9-10,16H,11-13H2,(H,21,24)(H,22,23).
What are the key properties of N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide?
N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide has a molecular weight of 386.43 g/mol, XLogP of 0.43, 8 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]pyridine-4-carboxamide is sourced from PubChem (CID 18381752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).