N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(5-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide

C20H21ClN4O4S — CID 155536395

IUPACN-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(5-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide
SMILESCC(C)(CS(=O)(=O)c1ccc(-c2cncc(Cl)c2)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIInChI=1S/C20H21ClN4O4S/c1-20(2,19(27)25-16(9-22)8-18(23)26)12-30(28,29)17-5-3-13(4-6-17)14-7-15(21)11-24-10-14/h3-7,10-11,16H,8,12H2,1-2H3,(H2,23,26)(H,25,27)/t16-/m0/s1
InChIKeyXESNKKPXBWENOI-INIZCTEOSA-N
MW448.93 g/mol
LogP2.09
Rot. Bonds8

About N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(5-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide

N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(5-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide (PubChem CID 155536395) 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-(5-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(5-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide
PubChem CID155536395
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC NameN-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(5-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide
SMILESCC(C)(CS(=O)(=O)c1ccc(-c2cncc(Cl)c2)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIInChI=1S/C20H21ClN4O4S/c1-20(2,19(27)25-16(9-22)8-18(23)26)12-30(28,29)17-5-3-13(4-6-17)14-7-15(21)11-24-10-14/h3-7,10-11,16H,8,12H2,1-2H3,(H2,23,26)(H,25,27)/t16-/m0/s1
InChIKeyXESNKKPXBWENOI-INIZCTEOSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(5-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide?
The IUPAC name of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(5-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide (CID 155536395) is N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(5-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(5-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(5-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide is CC(C)(CS(=O)(=O)c1ccc(-c2cncc(Cl)c2)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-(5-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide?
The InChIKey is XESNKKPXBWENOI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c1-20(2,19(27)25-16(9-22)8-18(23)26)12-30(28,29)17-5-3-13(4-6-17)14-7-15(21)11-24-10-14/h3-7,10-11,16H,8,12H2,1-2H3,(H2,23,26)(H,25,27)/t16-/m0/s1.
What are the key properties of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(5-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide?
N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(5-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-(5-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide is sourced from PubChem (CID 155536395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).