2-[1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]acetic acid

C26H30ClN3O6S — CID 20688953

IUPAC2-[1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]acetic acid
SMILESCc1ccc(CC2C(=O)N(CC(C)C)CC3N2C(=O)C(CC(=O)O)N3S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H30ClN3O6S/c1-16(2)14-28-15-23-29(21(25(28)33)12-18-6-4-17(3)5-7-18)26(34)22(13-24(31)32)30(23)37(35,36)20-10-8-19(27)9-11-20/h4-11,16,21-23H,12-15H2,1-3H3,(H,31,32)
InChIKeyMDWLCVORYRDQTB-UHFFFAOYSA-N
MW548.06 g/mol
LogP2.76
Rot. Bonds8

About 2-[1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]acetic acid

2-[1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]acetic acid (PubChem CID 20688953) has the molecular formula C26H30ClN3O6S and a molecular weight of 548.06 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]acetic acid
PubChem CID20688953
Molecular FormulaC26H30ClN3O6S
Molecular Weight548.06 g/mol
Exact Mass547.15
IUPAC Name2-[1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]acetic acid
SMILESCc1ccc(CC2C(=O)N(CC(C)C)CC3N2C(=O)C(CC(=O)O)N3S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H30ClN3O6S/c1-16(2)14-28-15-23-29(21(25(28)33)12-18-6-4-17(3)5-7-18)26(34)22(13-24(31)32)30(23)37(35,36)20-10-8-19(27)9-11-20/h4-11,16,21-23H,12-15H2,1-3H3,(H,31,32)
InChIKeyMDWLCVORYRDQTB-UHFFFAOYSA-N
XLogP2.76
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.06
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]acetic acid with MolForge

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Related Compounds

3-[(2S,5S,8aS)-5-benzyl-1-(4-chlorophenyl)sulfonyl-7-(3-hydroxybut-3-enyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid
CID 59894501
(3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
CID 170356026
[1-(benzenesulfonyl)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-benzylcarbamic acid
CID 68693409
3-[(2S,5S,8aS)-7-(2-carboxyethyl)-5-[(4-fluorophenyl)methyl]-1-naphthalen-2-ylsulfonyl-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid
CID 59079514
3-[(2S,5S,8aS)-5-benzyl-7-butyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid
CID 59968860
3-[(2S,5S,8aS)-5-benzyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid
CID 59968858
2-[1-(4-methylphenyl)sulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid
CID 110284490
6-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
CID 59735207
benzyl-[6-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamic acid
CID 68690518
2-benzyl-1-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 67665365
N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2-difluoroethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclobutanecarboxamide
CID 59134077
3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
CID 59134252

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]acetic acid (CID 20688953) is 2-[1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]acetic acid is Cc1ccc(CC2C(=O)N(CC(C)C)CC3N2C(=O)C(CC(=O)O)N3S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]acetic acid?
The InChIKey is MDWLCVORYRDQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O6S/c1-16(2)14-28-15-23-29(21(25(28)33)12-18-6-4-17(3)5-7-18)26(34)22(13-24(31)32)30(23)37(35,36)20-10-8-19(27)9-11-20/h4-11,16,21-23H,12-15H2,1-3H3,(H,31,32).
What are the key properties of 2-[1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]acetic acid?
2-[1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]acetic acid has a molecular weight of 548.06 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]acetic acid is sourced from PubChem (CID 20688953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).