2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetic acid

C15H18N2O4S — CID 75075997

IUPAC2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetic acid
SMILESO=C(O)C(=NN1CCCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C15H18N2O4S/c18-15(19)14(16-17-9-1-2-10-17)11-3-5-12(6-4-11)22(20,21)13-7-8-13/h3-6,13H,1-2,7-10H2,(H,18,19)
InChIKeyCPSWIXNMPLYMAA-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.51
Rot. Bonds5

About 2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetic acid

2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetic acid (PubChem CID 75075997) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetic acid.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetic acid
PubChem CID75075997
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetic acid
SMILESO=C(O)C(=NN1CCCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C15H18N2O4S/c18-15(19)14(16-17-9-1-2-10-17)11-3-5-12(6-4-11)22(20,21)13-7-8-13/h3-6,13H,1-2,7-10H2,(H,18,19)
InChIKeyCPSWIXNMPLYMAA-UHFFFAOYSA-N
XLogP1.51
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetamide
CID 89149991
methyl (2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetate
CID 59285061
4-cycloheptylsulfonylbenzoic acid
CID 82925823
4-[[2-[[(2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-N-methylpiperazine-1-carboxamide
CID 59285103
(3R)-1-(4-cyclopentylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125134764
2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide
CID 74384106
[4-(benzenesulfonyl)piperidin-1-yl]-cyclopentylmethanone
CID 90589335
2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoic acid
CID 123149041
[4-(benzenesulfonyl)piperidin-1-yl]-cyclohexylmethanone
CID 90589378
2-diazo-2-[4-(oxan-4-ylsulfonyl)phenyl]acetic acid
CID 123251260
(4-fluorophenyl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 90589559
(4-chlorophenyl)-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]methanone
CID 67168197

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetic acid?
The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetic acid (CID 75075997) is 2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetic acid.
What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetic acid?
The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetic acid is O=C(O)C(=NN1CCCC1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetic acid?
The InChIKey is CPSWIXNMPLYMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c18-15(19)14(16-17-9-1-2-10-17)11-3-5-12(6-4-11)22(20,21)13-7-8-13/h3-6,13H,1-2,7-10H2,(H,18,19).
What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetic acid?
2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetic acid has a molecular weight of 322.39 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetic acid is sourced from PubChem (CID 75075997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).