3-[[4-methoxy-3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide

C29H33F3N4O4S — CID 44536674

IUPAC3-[[4-methoxy-3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1N1CCN(CC(C)C)CC1
InChIInChI=1S/C29H33F3N4O4S/c1-20(2)19-35-13-15-36(16-14-35)26-18-24(11-12-27(26)40-3)34-41(38,39)25-6-4-5-21(17-25)28(37)33-23-9-7-22(8-10-23)29(30,31)32/h4-12,17-18,20,34H,13-16,19H2,1-3H3,(H,33,37)
InChIKeyLGFREFZAQBWKTK-UHFFFAOYSA-N
MW590.67 g/mol
LogP5.55
Rot. Bonds9

About 3-[[4-methoxy-3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide

3-[[4-methoxy-3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44536674) has the molecular formula C29H33F3N4O4S and a molecular weight of 590.67 g/mol. Its IUPAC name is 3-[[4-methoxy-3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[4-methoxy-3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID44536674
Molecular FormulaC29H33F3N4O4S
Molecular Weight590.67 g/mol
Exact Mass590.22
IUPAC Name3-[[4-methoxy-3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1N1CCN(CC(C)C)CC1
InChIInChI=1S/C29H33F3N4O4S/c1-20(2)19-35-13-15-36(16-14-35)26-18-24(11-12-27(26)40-3)34-41(38,39)25-6-4-5-21(17-25)28(37)33-23-9-7-22(8-10-23)29(30,31)32/h4-12,17-18,20,34H,13-16,19H2,1-3H3,(H,33,37)
InChIKeyLGFREFZAQBWKTK-UHFFFAOYSA-N
XLogP5.55
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-(4-butylpiperazin-1-yl)-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 44536672
3-(propan-2-ylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26698538
4-[[3-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 44529833
N-(4-butan-2-ylphenyl)-4-[[3-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methoxyphenyl]sulfamoyl]benzamide
CID 44529835
N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide
CID 44532094
N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide
CID 46652595
N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 53257717
N-(4-tert-butylphenyl)-3-(2-methylpropylsulfamoyl)benzamide
CID 109062723
3-propanoyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 112838614
3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 4273748
3-(cyclopropylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26718017
4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 6611513

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methoxy-3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[4-methoxy-3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide (CID 44536674) is 3-[[4-methoxy-3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[4-methoxy-3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[4-methoxy-3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide is COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1N1CCN(CC(C)C)CC1.
What is the InChIKey of 3-[[4-methoxy-3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LGFREFZAQBWKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O4S/c1-20(2)19-35-13-15-36(16-14-35)26-18-24(11-12-27(26)40-3)34-41(38,39)25-6-4-5-21(17-25)28(37)33-23-9-7-22(8-10-23)29(30,31)32/h4-12,17-18,20,34H,13-16,19H2,1-3H3,(H,33,37).
What are the key properties of 3-[[4-methoxy-3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide?
3-[[4-methoxy-3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 590.67 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methoxy-3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44536674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).