N-[(1-benzylpyrazol-4-yl)methyl]-4-bromo-N,3-dimethylbenzenesulfonamide

C19H20BrN3O2S — CID 26545286

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-4-bromo-N,3-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)Cc2cnn(Cc3ccccc3)c2)ccc1Br
InChIInChI=1S/C19H20BrN3O2S/c1-15-10-18(8-9-19(15)20)26(24,25)22(2)12-17-11-21-23(14-17)13-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3
InChIKeyIJRKYVAAVZZCBY-UHFFFAOYSA-N
MW434.36 g/mol
LogP3.82
Rot. Bonds6

About N-[(1-benzylpyrazol-4-yl)methyl]-4-bromo-N,3-dimethylbenzenesulfonamide

N-[(1-benzylpyrazol-4-yl)methyl]-4-bromo-N,3-dimethylbenzenesulfonamide (PubChem CID 26545286) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-4-bromo-N,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-4-bromo-N,3-dimethylbenzenesulfonamide
PubChem CID26545286
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-4-bromo-N,3-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)Cc2cnn(Cc3ccccc3)c2)ccc1Br
InChIInChI=1S/C19H20BrN3O2S/c1-15-10-18(8-9-19(15)20)26(24,25)22(2)12-17-11-21-23(14-17)13-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3
InChIKeyIJRKYVAAVZZCBY-UHFFFAOYSA-N
XLogP3.82
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-benzylpyrazol-4-yl)methyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide
CID 39626127
N-[(1-benzylpyrazol-4-yl)methyl]-2-bromo-N-methyl-5-sulfamoylbenzamide
CID 31798884
4-bromo-3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 103697227
N-[(1-benzylpyrazol-4-yl)methyl]-N,2-dimethyltetrazole-5-sulfonamide
CID 146149191
N-[(1-benzylpyrazol-4-yl)methyl]-N-methylazepane-1-sulfonamide
CID 31080299
4-bromo-N-[(3,4-difluorophenyl)methyl]-N,3-dimethylbenzenesulfonamide
CID 24679086
N-[(1-benzylpyrazol-4-yl)methyl]-5-(benzylsulfamoyl)-N,2-dimethylbenzamide
CID 31798787
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 17491199
N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yloxybenzenesulfonamide
CID 39623415
4-bromo-3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 103697191
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide
CID 63420380
4-butyl-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 22204130

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-4-bromo-N,3-dimethylbenzenesulfonamide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-4-bromo-N,3-dimethylbenzenesulfonamide (CID 26545286) is N-[(1-benzylpyrazol-4-yl)methyl]-4-bromo-N,3-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-4-bromo-N,3-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-4-bromo-N,3-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)Cc2cnn(Cc3ccccc3)c2)ccc1Br.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-4-bromo-N,3-dimethylbenzenesulfonamide?
The InChIKey is IJRKYVAAVZZCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c1-15-10-18(8-9-19(15)20)26(24,25)22(2)12-17-11-21-23(14-17)13-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3.
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-4-bromo-N,3-dimethylbenzenesulfonamide?
N-[(1-benzylpyrazol-4-yl)methyl]-4-bromo-N,3-dimethylbenzenesulfonamide has a molecular weight of 434.36 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-4-bromo-N,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 26545286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).