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

C24H24Cl2F2N4O6S2 — CID 59134130

IUPACN-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C2CN(C3CC3)C(=O)C(Cc3ccc(F)c(F)c3)N2C1=O
InChIInChI=1S/C24H24Cl2F2N4O6S2/c1-39(35,36)29-19-11-31(40(37,38)21-7-3-14(25)10-16(21)26)22-12-30(15-4-5-15)24(34)20(32(22)23(19)33)9-13-2-6-17(27)18(28)8-13/h2-3,6-8,10,15,19-20,22,29H,4-5,9,11-12H2,1H3
InChIKeyJSEKVVFBCVKGFD-UHFFFAOYSA-N
MW637.51 g/mol
LogP1.96
Rot. Bonds7

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

N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide (PubChem CID 59134130) has the molecular formula C24H24Cl2F2N4O6S2 and a molecular weight of 637.51 g/mol. Its IUPAC name is N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide
PubChem CID59134130
Molecular FormulaC24H24Cl2F2N4O6S2
Molecular Weight637.51 g/mol
Exact Mass636.05
IUPAC NameN-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C2CN(C3CC3)C(=O)C(Cc3ccc(F)c(F)c3)N2C1=O
InChIInChI=1S/C24H24Cl2F2N4O6S2/c1-39(35,36)29-19-11-31(40(37,38)21-7-3-14(25)10-16(21)26)22-12-30(15-4-5-15)24(34)20(32(22)23(19)33)9-13-2-6-17(27)18(28)8-13/h2-3,6-8,10,15,19-20,22,29H,4-5,9,11-12H2,1H3
InChIKeyJSEKVVFBCVKGFD-UHFFFAOYSA-N
XLogP1.96
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.51
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-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-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide?
The IUPAC name of N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide (CID 59134130) is N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C2CN(C3CC3)C(=O)C(Cc3ccc(F)c(F)c3)N2C1=O.
What is the InChIKey of N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide?
The InChIKey is JSEKVVFBCVKGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2F2N4O6S2/c1-39(35,36)29-19-11-31(40(37,38)21-7-3-14(25)10-16(21)26)22-12-30(15-4-5-15)24(34)20(32(22)23(19)33)9-13-2-6-17(27)18(28)8-13/h2-3,6-8,10,15,19-20,22,29H,4-5,9,11-12H2,1H3.
What are the key properties of N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide?
N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide has a molecular weight of 637.51 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]methanesulfonamide is sourced from PubChem (CID 59134130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).