N-[5-(3-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide

C21H15BrClN3O2S — CID 67580443

IUPACN-[5-(3-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nn1nc(-c2ccc(Cl)cc2)cc1-c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C21H15BrClN3O2S/c22-17-6-4-5-16(13-17)21-14-20(15-9-11-18(23)12-10-15)24-26(21)25-29(27,28)19-7-2-1-3-8-19/h1-14,25H
InChIKeyIKKFHDIAAUIPIN-UHFFFAOYSA-N
MW488.79 g/mol
LogP5.57
Rot. Bonds5

About N-[5-(3-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide

N-[5-(3-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 67580443) has the molecular formula C21H15BrClN3O2S and a molecular weight of 488.79 g/mol. Its IUPAC name is N-[5-(3-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(3-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID67580443
Molecular FormulaC21H15BrClN3O2S
Molecular Weight488.79 g/mol
Exact Mass486.98
IUPAC NameN-[5-(3-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nn1nc(-c2ccc(Cl)cc2)cc1-c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C21H15BrClN3O2S/c22-17-6-4-5-16(13-17)21-14-20(15-9-11-18(23)12-10-15)24-26(21)25-29(27,28)19-7-2-1-3-8-19/h1-14,25H
InChIKeyIKKFHDIAAUIPIN-UHFFFAOYSA-N
XLogP5.57
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.79
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of N-[5-(3-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide (CID 67580443) is N-[5-(3-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-(3-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for N-[5-(3-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide is O=S(=O)(Nn1nc(-c2ccc(Cl)cc2)cc1-c1cccc(Br)c1)c1ccccc1.
What is the InChIKey of N-[5-(3-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is IKKFHDIAAUIPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClN3O2S/c22-17-6-4-5-16(13-17)21-14-20(15-9-11-18(23)12-10-15)24-26(21)25-29(27,28)19-7-2-1-3-8-19/h1-14,25H.
What are the key properties of N-[5-(3-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide?
N-[5-(3-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 488.79 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 67580443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).