4-[[3-(3-bromo-4-fluorophenyl)-5-ethyl-1H-pyrazol-4-yl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

C34H33BrFN3O4S — CID 162358540

IUPAC4-[[3-(3-bromo-4-fluorophenyl)-5-ethyl-1H-pyrazol-4-yl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCCc1[nH]nc(-c2ccc(F)c(Br)c2)c1Cc1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C34H33BrFN3O4S/c1-4-33-30(34(38-37-33)26-11-18-32(36)31(35)20-26)19-23-9-16-29(17-10-23)44(40,41)39(21-24-5-12-27(42-2)13-6-24)22-25-7-14-28(43-3)15-8-25/h5-18,20H,4,19,21-22H2,1-3H3,(H,37,38)
InChIKeyOVGWZIHHBMTJAB-UHFFFAOYSA-N
MW678.62 g/mol
LogP7.54
Rot. Bonds12

About 4-[[3-(3-bromo-4-fluorophenyl)-5-ethyl-1H-pyrazol-4-yl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

4-[[3-(3-bromo-4-fluorophenyl)-5-ethyl-1H-pyrazol-4-yl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 162358540) has the molecular formula C34H33BrFN3O4S and a molecular weight of 678.62 g/mol. Its IUPAC name is 4-[[3-(3-bromo-4-fluorophenyl)-5-ethyl-1H-pyrazol-4-yl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-(3-bromo-4-fluorophenyl)-5-ethyl-1H-pyrazol-4-yl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID162358540
Molecular FormulaC34H33BrFN3O4S
Molecular Weight678.62 g/mol
Exact Mass677.14
IUPAC Name4-[[3-(3-bromo-4-fluorophenyl)-5-ethyl-1H-pyrazol-4-yl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCCc1[nH]nc(-c2ccc(F)c(Br)c2)c1Cc1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C34H33BrFN3O4S/c1-4-33-30(34(38-37-33)26-11-18-32(36)31(35)20-26)19-23-9-16-29(17-10-23)44(40,41)39(21-24-5-12-27(42-2)13-6-24)22-25-7-14-28(43-3)15-8-25/h5-18,20H,4,19,21-22H2,1-3H3,(H,37,38)
InChIKeyOVGWZIHHBMTJAB-UHFFFAOYSA-N
XLogP7.54
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.62
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(3-bromo-4-fluorophenyl)-5-(cyclopropylmethyl)-1H-pyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 162358442
ethyl 2-[4-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]methyl]-3-(3-bromo-4-fluorophenyl)-5-ethylpyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 162358562
N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 142529385
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 1168913
3-acetyl-4-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 146592128
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 141361157
4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 18207405
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164018
4-[[3-(cyclopropylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 162358494
N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide
CID 170368358

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-bromo-4-fluorophenyl)-5-ethyl-1H-pyrazol-4-yl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-[[3-(3-bromo-4-fluorophenyl)-5-ethyl-1H-pyrazol-4-yl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (CID 162358540) is 4-[[3-(3-bromo-4-fluorophenyl)-5-ethyl-1H-pyrazol-4-yl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[3-(3-bromo-4-fluorophenyl)-5-ethyl-1H-pyrazol-4-yl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[[3-(3-bromo-4-fluorophenyl)-5-ethyl-1H-pyrazol-4-yl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is CCc1[nH]nc(-c2ccc(F)c(Br)c2)c1Cc1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[[3-(3-bromo-4-fluorophenyl)-5-ethyl-1H-pyrazol-4-yl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is OVGWZIHHBMTJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33BrFN3O4S/c1-4-33-30(34(38-37-33)26-11-18-32(36)31(35)20-26)19-23-9-16-29(17-10-23)44(40,41)39(21-24-5-12-27(42-2)13-6-24)22-25-7-14-28(43-3)15-8-25/h5-18,20H,4,19,21-22H2,1-3H3,(H,37,38).
What are the key properties of 4-[[3-(3-bromo-4-fluorophenyl)-5-ethyl-1H-pyrazol-4-yl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
4-[[3-(3-bromo-4-fluorophenyl)-5-ethyl-1H-pyrazol-4-yl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 678.62 g/mol, XLogP of 7.54, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-bromo-4-fluorophenyl)-5-ethyl-1H-pyrazol-4-yl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 162358540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).