4-bromo-N-but-2-ynyl-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C16H16BrCl2N3O2S — CID 58561370

IUPAC4-bromo-N-but-2-ynyl-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCC#CCN(c1c(C)nn(C)c1C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C16H16BrCl2N3O2S/c1-5-6-7-22(15-10(2)20-21(4)11(15)3)25(23,24)16-13(18)8-12(17)9-14(16)19/h8-9H,7H2,1-4H3
InChIKeyDDVKYARKBAPHHS-UHFFFAOYSA-N
MW465.20 g/mol
LogP4.32
Rot. Bonds4

About 4-bromo-N-but-2-ynyl-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

4-bromo-N-but-2-ynyl-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561370) has the molecular formula C16H16BrCl2N3O2S and a molecular weight of 465.20 g/mol. Its IUPAC name is 4-bromo-N-but-2-ynyl-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-but-2-ynyl-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561370
Molecular FormulaC16H16BrCl2N3O2S
Molecular Weight465.20 g/mol
Exact Mass462.95
IUPAC Name4-bromo-N-but-2-ynyl-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCC#CCN(c1c(C)nn(C)c1C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C16H16BrCl2N3O2S/c1-5-6-7-22(15-10(2)20-21(4)11(15)3)25(23,24)16-13(18)8-12(17)9-14(16)19/h8-9H,7H2,1-4H3
InChIKeyDDVKYARKBAPHHS-UHFFFAOYSA-N
XLogP4.32
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.20
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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
2,6-dichloro-N-(trimethyl-1H-pyrazol-4-yl)benzene-1-sulfonamide
CID 8933447
US9156811, Ddd73490
CID 58561366
US9156811, Ddd99835
CID 46179206
US9156811, Ddd100805
CID 58561071
US9156811, Ddd85638
CID 58561129
US9156811, Ddd85637
CID 58561200
US9156811, Ddd85625
CID 58561229
4-Bromo-2,6-dichloro-N-(3-isobutyl-1,5-dimethyl-1H-pyrazol-4-yl)-benzenesulfonamide
CID 58561240
US9156811, Ddd85591
CID 58561317
US9156811, Ddd85593
CID 117898074
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-N-but-2-ynyl-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-but-2-ynyl-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561370) is 4-bromo-N-but-2-ynyl-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-but-2-ynyl-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-but-2-ynyl-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is CC#CCN(c1c(C)nn(C)c1C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 4-bromo-N-but-2-ynyl-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is DDVKYARKBAPHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2N3O2S/c1-5-6-7-22(15-10(2)20-21(4)11(15)3)25(23,24)16-13(18)8-12(17)9-14(16)19/h8-9H,7H2,1-4H3.
What are the key properties of 4-bromo-N-but-2-ynyl-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-bromo-N-but-2-ynyl-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 465.20 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-but-2-ynyl-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).