N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide

C23H27Cl2N5O6S2 — CID 59134049

IUPACN-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide
SMILESCC(C)N1CC2N(C(=O)C(NS(C)(=O)=O)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2cccnc2)C1=O
InChIInChI=1S/C23H27Cl2N5O6S2/c1-14(2)28-13-21-29(38(35,36)20-7-6-16(24)10-17(20)25)12-18(27-37(3,33)34)22(31)30(21)19(23(28)32)9-15-5-4-8-26-11-15/h4-8,10-11,14,18-19,21,27H,9,12-13H2,1-3H3
InChIKeyRAVBOUOALPSTMV-UHFFFAOYSA-N
MW604.54 g/mol
LogP1.33
Rot. Bonds7

About N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide

N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide (PubChem CID 59134049) has the molecular formula C23H27Cl2N5O6S2 and a molecular weight of 604.54 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide
PubChem CID59134049
Molecular FormulaC23H27Cl2N5O6S2
Molecular Weight604.54 g/mol
Exact Mass603.08
IUPAC NameN-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide
SMILESCC(C)N1CC2N(C(=O)C(NS(C)(=O)=O)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2cccnc2)C1=O
InChIInChI=1S/C23H27Cl2N5O6S2/c1-14(2)28-13-21-29(38(35,36)20-7-6-16(24)10-17(20)25)12-18(27-37(3,33)34)22(31)30(21)19(23(28)32)9-15-5-4-8-26-11-15/h4-8,10-11,14,18-19,21,27H,9,12-13H2,1-3H3
InChIKeyRAVBOUOALPSTMV-UHFFFAOYSA-N
XLogP1.33
TPSA137.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.54
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide (CID 59134049) is N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide is CC(C)N1CC2N(C(=O)C(NS(C)(=O)=O)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2cccnc2)C1=O.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide?
The InChIKey is RAVBOUOALPSTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N5O6S2/c1-14(2)28-13-21-29(38(35,36)20-7-6-16(24)10-17(20)25)12-18(27-37(3,33)34)22(31)30(21)19(23(28)32)9-15-5-4-8-26-11-15/h4-8,10-11,14,18-19,21,27H,9,12-13H2,1-3H3.
What are the key properties of N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide?
N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide has a molecular weight of 604.54 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide is sourced from PubChem (CID 59134049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).