N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(6-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide

C20H21ClN4O4S — CID 155540609

IUPACN-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(6-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide
SMILESCC(C)(CS(=O)(=O)c1ccc(-c2ccc(Cl)nc2)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIInChI=1S/C20H21ClN4O4S/c1-20(2,19(27)25-15(10-22)9-18(23)26)12-30(28,29)16-6-3-13(4-7-16)14-5-8-17(21)24-11-14/h3-8,11,15H,9,12H2,1-2H3,(H2,23,26)(H,25,27)/t15-/m0/s1
InChIKeyPSPFFECQCXBHMN-HNNXBMFYSA-N
MW448.93 g/mol
LogP2.09
Rot. Bonds8

About N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(6-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide

N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(6-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide (PubChem CID 155540609) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(6-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(6-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide
PubChem CID155540609
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC NameN-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(6-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide
SMILESCC(C)(CS(=O)(=O)c1ccc(-c2ccc(Cl)nc2)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIInChI=1S/C20H21ClN4O4S/c1-20(2,19(27)25-15(10-22)9-18(23)26)12-30(28,29)16-6-3-13(4-7-16)14-5-8-17(21)24-11-14/h3-8,11,15H,9,12H2,1-2H3,(H2,23,26)(H,25,27)/t15-/m0/s1
InChIKeyPSPFFECQCXBHMN-HNNXBMFYSA-N
XLogP2.09
TPSA143.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(6-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide with MolForge

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Related Compounds

N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-2,2-dimethylpropanamide
CID 155523364
N-(4-amino-4-oxobutan-2-yl)-6-chloropyridine-3-carboxamide
CID 115664808
2-[(6-chloro-3-pyridinyl)sulfonylamino]-N-propan-2-ylacetamide
CID 27664723
N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 118614924
methyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate
CID 79629481
6-chloro-N-(2-hydroxypropan-2-yl)pyridine-3-sulfonamide
CID 90954115
6-chloro-N-(2-hydroxy-2-methylpropyl)-N-propan-2-ylpyridine-3-sulfonamide
CID 71844517
4-amino-2-[(6-chloropyridine-3-carbonyl)amino]-4-oxobutanoic acid
CID 43240154
6-chloro-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 86668141
2-[5-(5-cyano-3-pyridinyl)-2-pyridinyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 68775072
(1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
CID 90430628
methyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]-3-methylpentanoate
CID 60639366

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(6-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide?
The IUPAC name of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(6-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide (CID 155540609) is N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(6-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(6-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(6-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide is CC(C)(CS(=O)(=O)c1ccc(-c2ccc(Cl)nc2)cc1)C(=O)N[C@H](C#N)CC(N)=O.
What is the InChIKey of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(6-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide?
The InChIKey is PSPFFECQCXBHMN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c1-20(2,19(27)25-15(10-22)9-18(23)26)12-30(28,29)16-6-3-13(4-7-16)14-5-8-17(21)24-11-14/h3-8,11,15H,9,12H2,1-2H3,(H2,23,26)(H,25,27)/t15-/m0/s1.
What are the key properties of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(6-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide?
N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(6-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide has a molecular weight of 448.93 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(6-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide is sourced from PubChem (CID 155540609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).