4-[[3-(3-bromo-4-fluorophenyl)-5-(cyclopropylmethyl)-1H-pyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

C36H34BrF2N3O4S — CID 162358442

IUPAC4-[[3-(3-bromo-4-fluorophenyl)-5-(cyclopropylmethyl)-1H-pyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(Cc3c(-c4ccc(F)c(Br)c4)n[nH]c3CC3CC3)cc2F)cc1
InChIInChI=1S/C36H34BrF2N3O4S/c1-45-28-11-5-24(6-12-28)21-42(22-25-7-13-29(46-2)14-8-25)47(43,44)35-16-9-26(18-33(35)39)17-30-34(19-23-3-4-23)40-41-36(30)27-10-15-32(38)31(37)20-27/h5-16,18,20,23H,3-4,17,19,21-22H2,1-2H3,(H,40,41)
InChIKeySYDWTAITMKJENU-UHFFFAOYSA-N
MW722.65 g/mol
LogP8.07
Rot. Bonds13

About 4-[[3-(3-bromo-4-fluorophenyl)-5-(cyclopropylmethyl)-1H-pyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

4-[[3-(3-bromo-4-fluorophenyl)-5-(cyclopropylmethyl)-1H-pyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 162358442) has the molecular formula C36H34BrF2N3O4S and a molecular weight of 722.65 g/mol. Its IUPAC name is 4-[[3-(3-bromo-4-fluorophenyl)-5-(cyclopropylmethyl)-1H-pyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-(3-bromo-4-fluorophenyl)-5-(cyclopropylmethyl)-1H-pyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID162358442
Molecular FormulaC36H34BrF2N3O4S
Molecular Weight722.65 g/mol
Exact Mass721.14
IUPAC Name4-[[3-(3-bromo-4-fluorophenyl)-5-(cyclopropylmethyl)-1H-pyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(Cc3c(-c4ccc(F)c(Br)c4)n[nH]c3CC3CC3)cc2F)cc1
InChIInChI=1S/C36H34BrF2N3O4S/c1-45-28-11-5-24(6-12-28)21-42(22-25-7-13-29(46-2)14-8-25)47(43,44)35-16-9-26(18-33(35)39)17-30-34(19-23-3-4-23)40-41-36(30)27-10-15-32(38)31(37)20-27/h5-16,18,20,23H,3-4,17,19,21-22H2,1-2H3,(H,40,41)
InChIKeySYDWTAITMKJENU-UHFFFAOYSA-N
XLogP8.07
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.65
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(3-bromo-4-fluorophenyl)-5-ethyl-1H-pyrazol-4-yl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 162358540
4-[[3-(cyclopropylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 162358494
2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164018
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
2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 1165045
N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 142529385
N-benzyl-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164875
ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 126479519
N-[(2,4-dimethoxypyrimidin-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 162667090
N-benzyl-4-chloro-2-fluoro-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide
CID 66930484
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 141361157
1-(cyclobutylmethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
CID 171783939

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-bromo-4-fluorophenyl)-5-(cyclopropylmethyl)-1H-pyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-[[3-(3-bromo-4-fluorophenyl)-5-(cyclopropylmethyl)-1H-pyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (CID 162358442) is 4-[[3-(3-bromo-4-fluorophenyl)-5-(cyclopropylmethyl)-1H-pyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[3-(3-bromo-4-fluorophenyl)-5-(cyclopropylmethyl)-1H-pyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[[3-(3-bromo-4-fluorophenyl)-5-(cyclopropylmethyl)-1H-pyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(Cc3c(-c4ccc(F)c(Br)c4)n[nH]c3CC3CC3)cc2F)cc1.
What is the InChIKey of 4-[[3-(3-bromo-4-fluorophenyl)-5-(cyclopropylmethyl)-1H-pyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is SYDWTAITMKJENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34BrF2N3O4S/c1-45-28-11-5-24(6-12-28)21-42(22-25-7-13-29(46-2)14-8-25)47(43,44)35-16-9-26(18-33(35)39)17-30-34(19-23-3-4-23)40-41-36(30)27-10-15-32(38)31(37)20-27/h5-16,18,20,23H,3-4,17,19,21-22H2,1-2H3,(H,40,41).
What are the key properties of 4-[[3-(3-bromo-4-fluorophenyl)-5-(cyclopropylmethyl)-1H-pyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
4-[[3-(3-bromo-4-fluorophenyl)-5-(cyclopropylmethyl)-1H-pyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 722.65 g/mol, XLogP of 8.07, 13 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-(cyclopropylmethyl)-1H-pyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 162358442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).