2-[1-(4-methylphenyl)sulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid

C22H26N2O5S — CID 110284490

IUPAC2-[1-(4-methylphenyl)sulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(CCCc3ccccc3)C(=O)C2CC(=O)O)cc1
InChIInChI=1S/C22H26N2O5S/c1-17-9-11-19(12-10-17)30(28,29)24-15-14-23(22(27)20(24)16-21(25)26)13-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3,(H,25,26)
InChIKeyQMVZOBCIEUHUKM-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.30
Rot. Bonds8

About 2-[1-(4-methylphenyl)sulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid

2-[1-(4-methylphenyl)sulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid (PubChem CID 110284490) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid
PubChem CID110284490
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name2-[1-(4-methylphenyl)sulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(CCCc3ccccc3)C(=O)C2CC(=O)O)cc1
InChIInChI=1S/C22H26N2O5S/c1-17-9-11-19(12-10-17)30(28,29)24-15-14-23(22(27)20(24)16-21(25)26)13-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3,(H,25,26)
InChIKeyQMVZOBCIEUHUKM-UHFFFAOYSA-N
XLogP2.30
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-methylsulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid
CID 110284456
1-(4-methylphenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 1072237
2-[4-[(2-chlorophenyl)methyl]-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid
CID 110284461
1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one
CID 102236049
1-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 8795286
2-[4-(2-methoxyethyl)-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid
CID 110284451
2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46274581
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
2-[1-(4-methylphenyl)sulfonyl-5-oxopiperazin-2-yl]acetic acid
CID 69071979
(3R)-3-amino-1-(3-phenylpropyl)pyrrolidin-2-one
CID 94237309
2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid
CID 11175806
1-[4-[3-[1-(4-methylphenyl)sulfonylaziridin-2-yl]propyl]phenyl]ethanone
CID 11256852

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid (CID 110284490) is 2-[1-(4-methylphenyl)sulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid is Cc1ccc(S(=O)(=O)N2CCN(CCCc3ccccc3)C(=O)C2CC(=O)O)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid?
The InChIKey is QMVZOBCIEUHUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-17-9-11-19(12-10-17)30(28,29)24-15-14-23(22(27)20(24)16-21(25)26)13-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3,(H,25,26).
What are the key properties of 2-[1-(4-methylphenyl)sulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid?
2-[1-(4-methylphenyl)sulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid has a molecular weight of 430.53 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid is sourced from PubChem (CID 110284490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).