N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide

C19H19BrClN3O2S — CID 22205796

IUPACN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2nn(Cc3ccccc3Cl)cc2Br)c(C)c1
InChIInChI=1S/C19H19BrClN3O2S/c1-12-8-13(2)18(14(3)9-12)27(25,26)23-19-16(20)11-24(22-19)10-15-6-4-5-7-17(15)21/h4-9,11H,10H2,1-3H3,(H,22,23)
InChIKeyYPPMYNNLJJDJRB-UHFFFAOYSA-N
MW468.80 g/mol
LogP5.07
Rot. Bonds5

About N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 22205796) has the molecular formula C19H19BrClN3O2S and a molecular weight of 468.80 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID22205796
Molecular FormulaC19H19BrClN3O2S
Molecular Weight468.80 g/mol
Exact Mass467.01
IUPAC NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2nn(Cc3ccccc3Cl)cc2Br)c(C)c1
InChIInChI=1S/C19H19BrClN3O2S/c1-12-8-13(2)18(14(3)9-12)27(25,26)23-19-16(20)11-24(22-19)10-15-6-4-5-7-17(15)21/h4-9,11H,10H2,1-3H3,(H,22,23)
InChIKeyYPPMYNNLJJDJRB-UHFFFAOYSA-N
XLogP5.07
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.80
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide
CID 22203620
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 22205801
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4-dimethoxybenzenesulfonamide
CID 22205775
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19287198
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22206688
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22206449
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19287180
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methanesulfonamide
CID 22206402
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide
CID 22206646
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397061
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19286999
2-bromo-N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19287025

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide (CID 22205796) is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2nn(Cc3ccccc3Cl)cc2Br)c(C)c1.
What is the InChIKey of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is YPPMYNNLJJDJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN3O2S/c1-12-8-13(2)18(14(3)9-12)27(25,26)23-19-16(20)11-24(22-19)10-15-6-4-5-7-17(15)21/h4-9,11H,10H2,1-3H3,(H,22,23).
What are the key properties of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 468.80 g/mol, XLogP of 5.07, 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-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 22205796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).