4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate

C22H21BrF3N3O4S — CID 58612402

IUPAC4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)OCCCCBr)cc2)cc1
InChIInChI=1S/C22H21BrF3N3O4S/c1-15-4-6-16(7-5-15)19-14-20(22(24,25)26)27-29(19)17-8-10-18(11-9-17)34(31,32)28-21(30)33-13-3-2-12-23/h4-11,14H,2-3,12-13H2,1H3,(H,28,30)
InChIKeyUFYFGPDXMJSPCE-UHFFFAOYSA-N
MW560.39 g/mol
LogP5.46
Rot. Bonds8

About 4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate

4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate (PubChem CID 58612402) has the molecular formula C22H21BrF3N3O4S and a molecular weight of 560.39 g/mol. Its IUPAC name is 4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Name4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
PubChem CID58612402
Molecular FormulaC22H21BrF3N3O4S
Molecular Weight560.39 g/mol
Exact Mass559.04
IUPAC Name4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)OCCCCBr)cc2)cc1
InChIInChI=1S/C22H21BrF3N3O4S/c1-15-4-6-16(7-5-15)19-14-20(22(24,25)26)27-29(19)17-8-10-18(11-9-17)34(31,32)28-21(30)33-13-3-2-12-23/h4-11,14H,2-3,12-13H2,1H3,(H,28,30)
InChIKeyUFYFGPDXMJSPCE-UHFFFAOYSA-N
XLogP5.46
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.39
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylacetamide
CID 10364984
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide
CID 10094605
[3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 58612406
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide
CID 10389876
[4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 86603874
ethyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]propanoate
CID 166668002
sodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate
CID 173240578
2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 58705943
(2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid
CID 24754915
2-[[2,3-dihydroxy-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobutanoyl]amino]ethanesulfonic acid
CID 71572310
2-[[(E)-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobut-2-enoyl]amino]ethanesulfonic acid
CID 71572309
tert-butyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 157259194

Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?
The IUPAC name of 4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate (CID 58612402) is 4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate.
What is the SMILES notation for 4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?
The canonical SMILES for 4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)OCCCCBr)cc2)cc1.
What is the InChIKey of 4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?
The InChIKey is UFYFGPDXMJSPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF3N3O4S/c1-15-4-6-16(7-5-15)19-14-20(22(24,25)26)27-29(19)17-8-10-18(11-9-17)34(31,32)28-21(30)33-13-3-2-12-23/h4-11,14H,2-3,12-13H2,1H3,(H,28,30).
What are the key properties of 4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?
4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate has a molecular weight of 560.39 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 58612402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).