N-[4-(4-chlorophenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide

C31H28ClN3O3S — CID 67646083

IUPACN-[4-(4-chlorophenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nn(CCc2ccccc2)c(COCc2ccccc2)c1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C31H28ClN3O3S/c32-27-18-16-26(17-19-27)30-29(23-38-22-25-12-6-2-7-13-25)35(21-20-24-10-4-1-5-11-24)33-31(30)34-39(36,37)28-14-8-3-9-15-28/h1-19H,20-23H2,(H,33,34)
InChIKeyHFCOGRJTTNUPEH-UHFFFAOYSA-N
MW558.10 g/mol
LogP6.96
Rot. Bonds11

About N-[4-(4-chlorophenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide

N-[4-(4-chlorophenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67646083) has the molecular formula C31H28ClN3O3S and a molecular weight of 558.10 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67646083
Molecular FormulaC31H28ClN3O3S
Molecular Weight558.10 g/mol
Exact Mass557.15
IUPAC NameN-[4-(4-chlorophenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nn(CCc2ccccc2)c(COCc2ccccc2)c1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C31H28ClN3O3S/c32-27-18-16-26(17-19-27)30-29(23-38-22-25-12-6-2-7-13-25)35(21-20-24-10-4-1-5-11-24)33-31(30)34-39(36,37)28-14-8-3-9-15-28/h1-19H,20-23H2,(H,33,34)
InChIKeyHFCOGRJTTNUPEH-UHFFFAOYSA-N
XLogP6.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.10
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide (CID 67646083) is N-[4-(4-chlorophenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide is O=S(=O)(Nc1nn(CCc2ccccc2)c(COCc2ccccc2)c1-c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[4-(4-chlorophenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is HFCOGRJTTNUPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O3S/c32-27-18-16-26(17-19-27)30-29(23-38-22-25-12-6-2-7-13-25)35(21-20-24-10-4-1-5-11-24)33-31(30)34-39(36,37)28-14-8-3-9-15-28/h1-19H,20-23H2,(H,33,34).
What are the key properties of N-[4-(4-chlorophenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide?
N-[4-(4-chlorophenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 558.10 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67646083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).