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

C14H16BrCl2N3O2S — CID 58561200

IUPAC4-bromo-2,6-dichloro-N-ethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCCN(c1c(C)nn(C)c1C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C14H16BrCl2N3O2S/c1-5-20(13-8(2)18-19(4)9(13)3)23(21,22)14-11(16)6-10(15)7-12(14)17/h6-7H,5H2,1-4H3
InChIKeyDIGCMKXRHMACKS-UHFFFAOYSA-N
MW441.18 g/mol
LogP4.32
Rot. Bonds4

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

4-bromo-2,6-dichloro-N-ethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561200) has the molecular formula C14H16BrCl2N3O2S and a molecular weight of 441.18 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-ethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-ethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561200
Molecular FormulaC14H16BrCl2N3O2S
Molecular Weight441.18 g/mol
Exact Mass438.95
IUPAC Name4-bromo-2,6-dichloro-N-ethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCCN(c1c(C)nn(C)c1C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C14H16BrCl2N3O2S/c1-5-20(13-8(2)18-19(4)9(13)3)23(21,22)14-11(16)6-10(15)7-12(14)17/h6-7H,5H2,1-4H3
InChIKeyDIGCMKXRHMACKS-UHFFFAOYSA-N
XLogP4.32
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.18
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
4-bromo-N-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)methyl]-N-methylbenzenesulfonamide
CID 29089764
US9156811, Ddd87766
CID 57397061
US9156811, Ddd99835
CID 46179206
US9156811, Ddd100805
CID 58561071
US9156811, Ddd85638
CID 58561129
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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-ethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-2,6-dichloro-N-ethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561200) is 4-bromo-2,6-dichloro-N-ethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-ethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2,6-dichloro-N-ethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is CCN(c1c(C)nn(C)c1C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2,6-dichloro-N-ethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is DIGCMKXRHMACKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrCl2N3O2S/c1-5-20(13-8(2)18-19(4)9(13)3)23(21,22)14-11(16)6-10(15)7-12(14)17/h6-7H,5H2,1-4H3.
What are the key properties of 4-bromo-2,6-dichloro-N-ethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-bromo-2,6-dichloro-N-ethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 441.18 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-2,6-dichloro-N-ethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).