[5-(3-bromophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl N-tert-butyl-N-methylcarbamate

C22H22BrF2N3O4S — CID 91087408

IUPAC[5-(3-bromophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OCc1cc(S(=O)(=O)c2cccc(Br)c2)n(-c2cc(F)ccc2F)n1)C(C)(C)C
InChIInChI=1S/C22H22BrF2N3O4S/c1-22(2,3)27(4)21(29)32-13-16-12-20(33(30,31)17-7-5-6-14(23)10-17)28(26-16)19-11-15(24)8-9-18(19)25/h5-12H,13H2,1-4H3
InChIKeyJCLUXVNODRORPF-UHFFFAOYSA-N
MW542.40 g/mol
LogP5.11
Rot. Bonds5

About [5-(3-bromophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl N-tert-butyl-N-methylcarbamate

[5-(3-bromophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl N-tert-butyl-N-methylcarbamate (PubChem CID 91087408) has the molecular formula C22H22BrF2N3O4S and a molecular weight of 542.40 g/mol. Its IUPAC name is [5-(3-bromophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl N-tert-butyl-N-methylcarbamate.

Molecular Properties

Compound Name[5-(3-bromophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl N-tert-butyl-N-methylcarbamate
PubChem CID91087408
Molecular FormulaC22H22BrF2N3O4S
Molecular Weight542.40 g/mol
Exact Mass541.05
IUPAC Name[5-(3-bromophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OCc1cc(S(=O)(=O)c2cccc(Br)c2)n(-c2cc(F)ccc2F)n1)C(C)(C)C
InChIInChI=1S/C22H22BrF2N3O4S/c1-22(2,3)27(4)21(29)32-13-16-12-20(33(30,31)17-7-5-6-14(23)10-17)28(26-16)19-11-15(24)8-9-18(19)25/h5-12H,13H2,1-4H3
InChIKeyJCLUXVNODRORPF-UHFFFAOYSA-N
XLogP5.11
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.40
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(3-bromophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl N-tert-butyl-N-methylcarbamate?
The IUPAC name of [5-(3-bromophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl N-tert-butyl-N-methylcarbamate (CID 91087408) is [5-(3-bromophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl N-tert-butyl-N-methylcarbamate.
What is the SMILES notation for [5-(3-bromophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl N-tert-butyl-N-methylcarbamate?
The canonical SMILES for [5-(3-bromophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl N-tert-butyl-N-methylcarbamate is CN(C(=O)OCc1cc(S(=O)(=O)c2cccc(Br)c2)n(-c2cc(F)ccc2F)n1)C(C)(C)C.
What is the InChIKey of [5-(3-bromophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl N-tert-butyl-N-methylcarbamate?
The InChIKey is JCLUXVNODRORPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF2N3O4S/c1-22(2,3)27(4)21(29)32-13-16-12-20(33(30,31)17-7-5-6-14(23)10-17)28(26-16)19-11-15(24)8-9-18(19)25/h5-12H,13H2,1-4H3.
What are the key properties of [5-(3-bromophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl N-tert-butyl-N-methylcarbamate?
[5-(3-bromophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl N-tert-butyl-N-methylcarbamate has a molecular weight of 542.40 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-bromophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 91087408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).