[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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Related Compounds

2-[5-(3-cyanophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]ethylcarbamic acid
CID 68927530
[1-(3-fluoro-2-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-methylcarbamic acid
CID 68922455
(E)-but-2-enedioic acid;tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate
CID 172832661
tert-butyl N-[[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate
CID 68748546
2-(3-bromophenyl)sulfonyl-1-(2,5-difluorophenyl)ethanone
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2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline
CID 55119579
tert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate
CID 67189391
1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene
CID 19883608
tert-butyl N-[S-(3-bromophenyl)-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 169124664
2-[(3-bromophenyl)methyl-methylamino]-5-fluorobenzaldehyde
CID 61416401
1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
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(3-bromophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
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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).