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

C24H23F2N3O4S — CID 139341589

IUPACN-tert-butyl-4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide
SMILESCc1cc(-c2cc(S(=O)(=O)NC(C)(C)C)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIInChI=1S/C24H23F2N3O4S/c1-14-11-19(29-10-9-27-23(30)22(14)29)17-13-16(34(31,32)28-24(2,3)4)6-8-20(17)33-21-7-5-15(25)12-18(21)26/h5-13,28H,1-4H3,(H,27,30)
InChIKeyHLMSXUMNSGPAKD-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.75
Rot. Bonds5

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

N-tert-butyl-4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide (PubChem CID 139341589) has the molecular formula C24H23F2N3O4S and a molecular weight of 487.53 g/mol. Its IUPAC name is N-tert-butyl-4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide
PubChem CID139341589
Molecular FormulaC24H23F2N3O4S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC NameN-tert-butyl-4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide
SMILESCc1cc(-c2cc(S(=O)(=O)NC(C)(C)C)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIInChI=1S/C24H23F2N3O4S/c1-14-11-19(29-10-9-27-23(30)22(14)29)17-13-16(34(31,32)28-24(2,3)4)6-8-20(17)33-21-7-5-15(25)12-18(21)26/h5-13,28H,1-4H3,(H,27,30)
InChIKeyHLMSXUMNSGPAKD-UHFFFAOYSA-N
XLogP4.75
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide (CID 139341589) is N-tert-butyl-4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide is Cc1cc(-c2cc(S(=O)(=O)NC(C)(C)C)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12.
What is the InChIKey of N-tert-butyl-4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide?
The InChIKey is HLMSXUMNSGPAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O4S/c1-14-11-19(29-10-9-27-23(30)22(14)29)17-13-16(34(31,32)28-24(2,3)4)6-8-20(17)33-21-7-5-15(25)12-18(21)26/h5-13,28H,1-4H3,(H,27,30).
What are the key properties of N-tert-butyl-4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide?
N-tert-butyl-4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide has a molecular weight of 487.53 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide is sourced from PubChem (CID 139341589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).