2-[3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoic acid

C23H22ClN3O5S — CID 22016949

IUPAC2-[3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCC(N(Cc2ccccn2)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C23H22ClN3O5S/c1-15(23(29)30)26-11-9-21(22(26)28)27(14-19-4-2-3-10-25-19)33(31,32)20-8-6-16-12-18(24)7-5-17(16)13-20/h2-8,10,12-13,15,21H,9,11,14H2,1H3,(H,29,30)
InChIKeyHCXZYHOUUWJTJY-UHFFFAOYSA-N
MW487.97 g/mol
LogP3.15
Rot. Bonds7

About 2-[3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoic acid

2-[3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoic acid (PubChem CID 22016949) has the molecular formula C23H22ClN3O5S and a molecular weight of 487.97 g/mol. Its IUPAC name is 2-[3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoic acid
PubChem CID22016949
Molecular FormulaC23H22ClN3O5S
Molecular Weight487.97 g/mol
Exact Mass487.10
IUPAC Name2-[3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCC(N(Cc2ccccn2)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C23H22ClN3O5S/c1-15(23(29)30)26-11-9-21(22(26)28)27(14-19-4-2-3-10-25-19)33(31,32)20-8-6-16-12-18(24)7-5-17(16)13-20/h2-8,10,12-13,15,21H,9,11,14H2,1H3,(H,29,30)
InChIKeyHCXZYHOUUWJTJY-UHFFFAOYSA-N
XLogP3.15
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoic acid?
The IUPAC name of 2-[3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoic acid (CID 22016949) is 2-[3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 2-[3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoic acid is CC(C(=O)O)N1CCC(N(Cc2ccccn2)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of 2-[3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoic acid?
The InChIKey is HCXZYHOUUWJTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5S/c1-15(23(29)30)26-11-9-21(22(26)28)27(14-19-4-2-3-10-25-19)33(31,32)20-8-6-16-12-18(24)7-5-17(16)13-20/h2-8,10,12-13,15,21H,9,11,14H2,1H3,(H,29,30).
What are the key properties of 2-[3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoic acid?
2-[3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoic acid has a molecular weight of 487.97 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 22016949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).