4-(2,4-difluorophenoxy)-N,N-dimethyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide

C22H19F2N3O4S — CID 139341818

IUPAC4-(2,4-difluorophenoxy)-N,N-dimethyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide
SMILESCc1cc(-c2cc(S(=O)(=O)N(C)C)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIInChI=1S/C22H19F2N3O4S/c1-13-10-18(27-9-8-25-22(28)21(13)27)16-12-15(32(29,30)26(2)3)5-7-19(16)31-20-6-4-14(23)11-17(20)24/h4-12H,1-3H3,(H,25,28)
InChIKeyHLJKSGJUPKVYRB-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.92
Rot. Bonds5

About 4-(2,4-difluorophenoxy)-N,N-dimethyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide

4-(2,4-difluorophenoxy)-N,N-dimethyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide (PubChem CID 139341818) has the molecular formula C22H19F2N3O4S and a molecular weight of 459.47 g/mol. Its IUPAC name is 4-(2,4-difluorophenoxy)-N,N-dimethyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2,4-difluorophenoxy)-N,N-dimethyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide
PubChem CID139341818
Molecular FormulaC22H19F2N3O4S
Molecular Weight459.47 g/mol
Exact Mass459.11
IUPAC Name4-(2,4-difluorophenoxy)-N,N-dimethyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide
SMILESCc1cc(-c2cc(S(=O)(=O)N(C)C)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIInChI=1S/C22H19F2N3O4S/c1-13-10-18(27-9-8-25-22(28)21(13)27)16-12-15(32(29,30)26(2)3)5-7-19(16)31-20-6-4-14(23)11-17(20)24/h4-12H,1-3H3,(H,25,28)
InChIKeyHLJKSGJUPKVYRB-UHFFFAOYSA-N
XLogP3.92
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenoxy)-N,N-dimethyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide?
The IUPAC name of 4-(2,4-difluorophenoxy)-N,N-dimethyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide (CID 139341818) is 4-(2,4-difluorophenoxy)-N,N-dimethyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide.
What is the SMILES notation for 4-(2,4-difluorophenoxy)-N,N-dimethyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide?
The canonical SMILES for 4-(2,4-difluorophenoxy)-N,N-dimethyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide is Cc1cc(-c2cc(S(=O)(=O)N(C)C)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12.
What is the InChIKey of 4-(2,4-difluorophenoxy)-N,N-dimethyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide?
The InChIKey is HLJKSGJUPKVYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4S/c1-13-10-18(27-9-8-25-22(28)21(13)27)16-12-15(32(29,30)26(2)3)5-7-19(16)31-20-6-4-14(23)11-17(20)24/h4-12H,1-3H3,(H,25,28).
What are the key properties of 4-(2,4-difluorophenoxy)-N,N-dimethyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide?
4-(2,4-difluorophenoxy)-N,N-dimethyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide has a molecular weight of 459.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenoxy)-N,N-dimethyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide is sourced from PubChem (CID 139341818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).