N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide

C12H12BrCl2N3O2S — CID 22206646

IUPACN-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C12H12BrCl2N3O2S/c1-2-21(19,20)17-12-10(13)7-18(16-12)6-8-3-4-9(14)5-11(8)15/h3-5,7H,2,6H2,1H3,(H,16,17)
InChIKeyDZJYTMJRUKJXCX-UHFFFAOYSA-N
MW413.12 g/mol
LogP3.76
Rot. Bonds5

About N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide (PubChem CID 22206646) has the molecular formula C12H12BrCl2N3O2S and a molecular weight of 413.12 g/mol. Its IUPAC name is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide
PubChem CID22206646
Molecular FormulaC12H12BrCl2N3O2S
Molecular Weight413.12 g/mol
Exact Mass410.92
IUPAC NameN-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C12H12BrCl2N3O2S/c1-2-21(19,20)17-12-10(13)7-18(16-12)6-8-3-4-9(14)5-11(8)15/h3-5,7H,2,6H2,1H3,(H,16,17)
InChIKeyDZJYTMJRUKJXCX-UHFFFAOYSA-N
XLogP3.76
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.12
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19392822
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19399081
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-phenylmethanesulfonamide
CID 22207135
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3-dichlorobenzamide
CID 19394434
1-[2-[[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502640
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)thiourea
CID 19399092
4,5-dibromo-N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 19508541
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloro-5-methylpyrazol-1-yl)propanamide
CID 19533739
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553522
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19396848
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 19268582
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide
CID 22205796

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide?
The IUPAC name of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide (CID 22206646) is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide?
The canonical SMILES for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide is CCS(=O)(=O)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br.
What is the InChIKey of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide?
The InChIKey is DZJYTMJRUKJXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2N3O2S/c1-2-21(19,20)17-12-10(13)7-18(16-12)6-8-3-4-9(14)5-11(8)15/h3-5,7H,2,6H2,1H3,(H,16,17).
What are the key properties of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide?
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide has a molecular weight of 413.12 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide is sourced from PubChem (CID 22206646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).