N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propylbenzenesulfonamide

C21H24BrN3O2S — CID 22202905

IUPACN-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3ccc(Br)cc3)c2C)cc1
InChIInChI=1S/C21H24BrN3O2S/c1-4-5-17-8-12-20(13-9-17)28(26,27)24-21-15(2)23-25(16(21)3)14-18-6-10-19(22)11-7-18/h6-13,24H,4-5,14H2,1-3H3
InChIKeyVPUMCIIECLEVSU-UHFFFAOYSA-N
MW462.41 g/mol
LogP5.06
Rot. Bonds7

About N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propylbenzenesulfonamide

N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propylbenzenesulfonamide (PubChem CID 22202905) has the molecular formula C21H24BrN3O2S and a molecular weight of 462.41 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propylbenzenesulfonamide
PubChem CID22202905
Molecular FormulaC21H24BrN3O2S
Molecular Weight462.41 g/mol
Exact Mass461.08
IUPAC NameN-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3ccc(Br)cc3)c2C)cc1
InChIInChI=1S/C21H24BrN3O2S/c1-4-5-17-8-12-20(13-9-17)28(26,27)24-21-15(2)23-25(16(21)3)14-18-6-10-19(22)11-7-18/h6-13,24H,4-5,14H2,1-3H3
InChIKeyVPUMCIIECLEVSU-UHFFFAOYSA-N
XLogP5.06
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.41
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide
CID 22205529
N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide
CID 22204619
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-chlorobenzenesulfonamide
CID 22202405
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 22203047
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide
CID 22201953
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide
CID 22202918
4-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 3716725
4-bromo-N-(3-butyl-1,5-dimethylpyrazol-4-yl)benzenesulfonamide
CID 58561364
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22201978
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide
CID 22202423
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide
CID 22201819
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)butane-1-sulfonamide
CID 22202442

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propylbenzenesulfonamide (CID 22202905) is N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3ccc(Br)cc3)c2C)cc1.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propylbenzenesulfonamide?
The InChIKey is VPUMCIIECLEVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2S/c1-4-5-17-8-12-20(13-9-17)28(26,27)24-21-15(2)23-25(16(21)3)14-18-6-10-19(22)11-7-18/h6-13,24H,4-5,14H2,1-3H3.
What are the key properties of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propylbenzenesulfonamide?
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propylbenzenesulfonamide has a molecular weight of 462.41 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 22202905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).