4-bromo-2,5-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C12H12BrF2N3O2S — CID 58561079

IUPAC4-bromo-2,5-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1cc(F)c(Br)cc1F
InChIInChI=1S/C12H12BrF2N3O2S/c1-6-12(7(2)18(3)16-6)17-21(19,20)11-5-9(14)8(13)4-10(11)15/h4-5,17H,1-3H3
InChIKeyWTCPWBARIDYYMZ-UHFFFAOYSA-N
MW380.21 g/mol
LogP2.88
Rot. Bonds3

About 4-bromo-2,5-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

4-bromo-2,5-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561079) has the molecular formula C12H12BrF2N3O2S and a molecular weight of 380.21 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561079
Molecular FormulaC12H12BrF2N3O2S
Molecular Weight380.21 g/mol
Exact Mass378.98
IUPAC Name4-bromo-2,5-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1cc(F)c(Br)cc1F
InChIInChI=1S/C12H12BrF2N3O2S/c1-6-12(7(2)18(3)16-6)17-21(19,20)11-5-9(14)8(13)4-10(11)15/h4-5,17H,1-3H3
InChIKeyWTCPWBARIDYYMZ-UHFFFAOYSA-N
XLogP2.88
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-2,6-Dichloro-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)benzenesulfonamide
CID 46188877
N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
CID 804168
3-bromo-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzene-1-sulfonamide
CID 3756590
US9156811, Ddd87766
CID 57397061
US9156811, Ddd100805
CID 58561071
US9156811, Ddd100871
CID 58561190
US9156811, Ddd100875
CID 58561364
N-(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-benzenesulfonamide
CID 1090946
4-bromo-N-(trimethyl-1H-pyrazol-4-yl)benzene-1-sulfonamide
CID 3716725
US9156811, Ddd100880
CID 117905309
2-fluoro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzene-1-sulfonamide
CID 3416873
4-Bromo-2-chloro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)-benzenesulfonamide
CID 9115879

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-2,5-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561079) is 4-bromo-2,5-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2,5-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1cc(F)c(Br)cc1F.
What is the InChIKey of 4-bromo-2,5-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is WTCPWBARIDYYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3O2S/c1-6-12(7(2)18(3)16-6)17-21(19,20)11-5-9(14)8(13)4-10(11)15/h4-5,17H,1-3H3.
What are the key properties of 4-bromo-2,5-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-bromo-2,5-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 380.21 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).