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

C30H26ClN3O3S — CID 67645677

IUPACN-[1-benzyl-4-(4-chlorophenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nn(Cc2ccccc2)c(COCc2ccccc2)c1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C30H26ClN3O3S/c31-26-18-16-25(17-19-26)29-28(22-37-21-24-12-6-2-7-13-24)34(20-23-10-4-1-5-11-23)32-30(29)33-38(35,36)27-14-8-3-9-15-27/h1-19H,20-22H2,(H,32,33)
InChIKeyQURZFUQDSKRARC-UHFFFAOYSA-N
MW544.08 g/mol
LogP6.77
Rot. Bonds10

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

N-[1-benzyl-4-(4-chlorophenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67645677) has the molecular formula C30H26ClN3O3S and a molecular weight of 544.08 g/mol. Its IUPAC name is N-[1-benzyl-4-(4-chlorophenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-benzyl-4-(4-chlorophenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67645677
Molecular FormulaC30H26ClN3O3S
Molecular Weight544.08 g/mol
Exact Mass543.14
IUPAC NameN-[1-benzyl-4-(4-chlorophenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nn(Cc2ccccc2)c(COCc2ccccc2)c1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C30H26ClN3O3S/c31-26-18-16-25(17-19-26)29-28(22-37-21-24-12-6-2-7-13-24)34(20-23-10-4-1-5-11-23)32-30(29)33-38(35,36)27-14-8-3-9-15-27/h1-19H,20-22H2,(H,32,33)
InChIKeyQURZFUQDSKRARC-UHFFFAOYSA-N
XLogP6.77
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.08
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-4-(4-chlorophenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[1-benzyl-4-(4-chlorophenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide (CID 67645677) is N-[1-benzyl-4-(4-chlorophenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-benzyl-4-(4-chlorophenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[1-benzyl-4-(4-chlorophenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide is O=S(=O)(Nc1nn(Cc2ccccc2)c(COCc2ccccc2)c1-c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[1-benzyl-4-(4-chlorophenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is QURZFUQDSKRARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O3S/c31-26-18-16-25(17-19-26)29-28(22-37-21-24-12-6-2-7-13-24)34(20-23-10-4-1-5-11-23)32-30(29)33-38(35,36)27-14-8-3-9-15-27/h1-19H,20-22H2,(H,32,33).
What are the key properties of N-[1-benzyl-4-(4-chlorophenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide?
N-[1-benzyl-4-(4-chlorophenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 544.08 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-4-(4-chlorophenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67645677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).