(2Z)-2-amino-2-[4-methylsulfonyl-1-(2-phenylphenyl)piperazin-2-yl]iminoacetic acid

C19H22N4O4S — CID 139674760

IUPAC(2Z)-2-amino-2-[4-methylsulfonyl-1-(2-phenylphenyl)piperazin-2-yl]iminoacetic acid
SMILESCS(=O)(=O)N1CCN(c2ccccc2-c2ccccc2)C(/N=C(\N)C(=O)O)C1
InChIInChI=1S/C19H22N4O4S/c1-28(26,27)22-11-12-23(17(13-22)21-18(20)19(24)25)16-10-6-5-9-15(16)14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H2,20,21)(H,24,25)
InChIKeyFTFDYIRKESWERI-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.20
Rot. Bonds4

About (2Z)-2-amino-2-[4-methylsulfonyl-1-(2-phenylphenyl)piperazin-2-yl]iminoacetic acid

(2Z)-2-amino-2-[4-methylsulfonyl-1-(2-phenylphenyl)piperazin-2-yl]iminoacetic acid (PubChem CID 139674760) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is (2Z)-2-amino-2-[4-methylsulfonyl-1-(2-phenylphenyl)piperazin-2-yl]iminoacetic acid.

Molecular Properties

Compound Name(2Z)-2-amino-2-[4-methylsulfonyl-1-(2-phenylphenyl)piperazin-2-yl]iminoacetic acid
PubChem CID139674760
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name(2Z)-2-amino-2-[4-methylsulfonyl-1-(2-phenylphenyl)piperazin-2-yl]iminoacetic acid
SMILESCS(=O)(=O)N1CCN(c2ccccc2-c2ccccc2)C(/N=C(\N)C(=O)O)C1
InChIInChI=1S/C19H22N4O4S/c1-28(26,27)22-11-12-23(17(13-22)21-18(20)19(24)25)16-10-6-5-9-15(16)14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H2,20,21)(H,24,25)
InChIKeyFTFDYIRKESWERI-UHFFFAOYSA-N
XLogP1.20
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-amino-2-[4-methylsulfonyl-1-(2-phenylphenyl)piperazin-2-yl]iminoacetic acid?
The IUPAC name of (2Z)-2-amino-2-[4-methylsulfonyl-1-(2-phenylphenyl)piperazin-2-yl]iminoacetic acid (CID 139674760) is (2Z)-2-amino-2-[4-methylsulfonyl-1-(2-phenylphenyl)piperazin-2-yl]iminoacetic acid.
What is the SMILES notation for (2Z)-2-amino-2-[4-methylsulfonyl-1-(2-phenylphenyl)piperazin-2-yl]iminoacetic acid?
The canonical SMILES for (2Z)-2-amino-2-[4-methylsulfonyl-1-(2-phenylphenyl)piperazin-2-yl]iminoacetic acid is CS(=O)(=O)N1CCN(c2ccccc2-c2ccccc2)C(/N=C(\N)C(=O)O)C1.
What is the InChIKey of (2Z)-2-amino-2-[4-methylsulfonyl-1-(2-phenylphenyl)piperazin-2-yl]iminoacetic acid?
The InChIKey is FTFDYIRKESWERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-28(26,27)22-11-12-23(17(13-22)21-18(20)19(24)25)16-10-6-5-9-15(16)14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H2,20,21)(H,24,25).
What are the key properties of (2Z)-2-amino-2-[4-methylsulfonyl-1-(2-phenylphenyl)piperazin-2-yl]iminoacetic acid?
(2Z)-2-amino-2-[4-methylsulfonyl-1-(2-phenylphenyl)piperazin-2-yl]iminoacetic acid has a molecular weight of 402.48 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-amino-2-[4-methylsulfonyl-1-(2-phenylphenyl)piperazin-2-yl]iminoacetic acid is sourced from PubChem (CID 139674760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).