amino-[1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamic acid

C17H18N4O5S — CID 174476334

IUPACamino-[1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CCC(N(N)C(=O)O)C2=O)nc1
InChIInChI=1S/C17H18N4O5S/c1-27(25,26)14-5-3-2-4-12(14)11-6-7-15(19-10-11)20-9-8-13(16(20)22)21(18)17(23)24/h2-7,10,13H,8-9,18H2,1H3,(H,23,24)
InChIKeyFLGCNMFUCQFYOJ-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.11
Rot. Bonds4

About amino-[1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamic acid

amino-[1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamic acid (PubChem CID 174476334) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is amino-[1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nameamino-[1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamic acid
PubChem CID174476334
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Nameamino-[1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CCC(N(N)C(=O)O)C2=O)nc1
InChIInChI=1S/C17H18N4O5S/c1-27(25,26)14-5-3-2-4-12(14)11-6-7-15(19-10-11)20-9-8-13(16(20)22)21(18)17(23)24/h2-7,10,13H,8-9,18H2,1H3,(H,23,24)
InChIKeyFLGCNMFUCQFYOJ-UHFFFAOYSA-N
XLogP1.11
TPSA133.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-[1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The IUPAC name of amino-[1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamic acid (CID 174476334) is amino-[1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for amino-[1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The canonical SMILES for amino-[1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamic acid is CS(=O)(=O)c1ccccc1-c1ccc(N2CCC(N(N)C(=O)O)C2=O)nc1.
What is the InChIKey of amino-[1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The InChIKey is FLGCNMFUCQFYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-27(25,26)14-5-3-2-4-12(14)11-6-7-15(19-10-11)20-9-8-13(16(20)22)21(18)17(23)24/h2-7,10,13H,8-9,18H2,1H3,(H,23,24).
What are the key properties of amino-[1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamic acid?
amino-[1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamic acid has a molecular weight of 390.42 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 174476334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).