3-[(3S,8R,9aS)-8-[(4-chlorophenyl)sulfonylamino]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl]propanoic acid

C17H20ClN3O6S — CID 163130628

IUPAC3-[(3S,8R,9aS)-8-[(4-chlorophenyl)sulfonylamino]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1NC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3ccc(Cl)cc3)CCN2C1=O
InChIInChI=1S/C17H20ClN3O6S/c18-10-1-3-12(4-2-10)28(26,27)20-11-7-8-21-14(9-11)16(24)19-13(17(21)25)5-6-15(22)23/h1-4,11,13-14,20H,5-9H2,(H,19,24)(H,22,23)/t11-,13+,14+/m1/s1
InChIKeyFZOJMTXXZQVZBL-XBFCOCLRSA-N
MW429.88 g/mol
LogP0.34
Rot. Bonds6

About 3-[(3S,8R,9aS)-8-[(4-chlorophenyl)sulfonylamino]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl]propanoic acid

3-[(3S,8R,9aS)-8-[(4-chlorophenyl)sulfonylamino]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl]propanoic acid (PubChem CID 163130628) has the molecular formula C17H20ClN3O6S and a molecular weight of 429.88 g/mol. Its IUPAC name is 3-[(3S,8R,9aS)-8-[(4-chlorophenyl)sulfonylamino]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,8R,9aS)-8-[(4-chlorophenyl)sulfonylamino]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl]propanoic acid
PubChem CID163130628
Molecular FormulaC17H20ClN3O6S
Molecular Weight429.88 g/mol
Exact Mass429.08
IUPAC Name3-[(3S,8R,9aS)-8-[(4-chlorophenyl)sulfonylamino]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1NC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3ccc(Cl)cc3)CCN2C1=O
InChIInChI=1S/C17H20ClN3O6S/c18-10-1-3-12(4-2-10)28(26,27)20-11-7-8-21-14(9-11)16(24)19-13(17(21)25)5-6-15(22)23/h1-4,11,13-14,20H,5-9H2,(H,19,24)(H,22,23)/t11-,13+,14+/m1/s1
InChIKeyFZOJMTXXZQVZBL-XBFCOCLRSA-N
XLogP0.34
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(3S,8R,9aS)-8-[(4-chlorophenyl)sulfonylamino]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl]propanoic acid with MolForge

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Related Compounds

5-[4-[(4-chlorophenyl)sulfonylamino]piperidin-1-yl]-5-oxopentanoic acid
CID 139613468
N-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 3852850
4-chloro-N-(1-pentanoylpiperidin-4-yl)benzenesulfonamide
CID 108566133
N-[(3R,8R,9aS)-3-benzyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-1-methylimidazole-4-sulfonamide
CID 162850097
4-chloro-N-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]benzenesulfonamide
CID 50823741
N-(azetidin-3-yl)-4-chlorobenzenesulfonamide
CID 66187951
N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-4-methylbenzenesulfonamide
CID 108566573
methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 126461602
N-[1-[3-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 34346590
4-chloro-N-[1-(3-methylbutyl)piperidin-4-yl]benzenesulfonamide
CID 60605262
6-[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]-6-oxohexanoic acid
CID 139613522
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-chlorobenzenesulfonamide
CID 61232934

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,8R,9aS)-8-[(4-chlorophenyl)sulfonylamino]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S,8R,9aS)-8-[(4-chlorophenyl)sulfonylamino]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl]propanoic acid (CID 163130628) is 3-[(3S,8R,9aS)-8-[(4-chlorophenyl)sulfonylamino]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,8R,9aS)-8-[(4-chlorophenyl)sulfonylamino]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S,8R,9aS)-8-[(4-chlorophenyl)sulfonylamino]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl]propanoic acid is O=C(O)CC[C@@H]1NC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3ccc(Cl)cc3)CCN2C1=O.
What is the InChIKey of 3-[(3S,8R,9aS)-8-[(4-chlorophenyl)sulfonylamino]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl]propanoic acid?
The InChIKey is FZOJMTXXZQVZBL-XBFCOCLRSA-N. The full InChI is InChI=1S/C17H20ClN3O6S/c18-10-1-3-12(4-2-10)28(26,27)20-11-7-8-21-14(9-11)16(24)19-13(17(21)25)5-6-15(22)23/h1-4,11,13-14,20H,5-9H2,(H,19,24)(H,22,23)/t11-,13+,14+/m1/s1.
What are the key properties of 3-[(3S,8R,9aS)-8-[(4-chlorophenyl)sulfonylamino]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl]propanoic acid?
3-[(3S,8R,9aS)-8-[(4-chlorophenyl)sulfonylamino]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl]propanoic acid has a molecular weight of 429.88 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,8R,9aS)-8-[(4-chlorophenyl)sulfonylamino]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl]propanoic acid is sourced from PubChem (CID 163130628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).