3-[[3-(4-butylpiperazin-1-yl)-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide

C29H33F3N4O4S — CID 44536672

IUPAC3-[[3-(4-butylpiperazin-1-yl)-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCCCN1CCN(c2cc(NS(=O)(=O)c3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3)ccc2OC)CC1
InChIInChI=1S/C29H33F3N4O4S/c1-3-4-14-35-15-17-36(18-16-35)26-20-24(12-13-27(26)40-2)34-41(38,39)25-7-5-6-21(19-25)28(37)33-23-10-8-22(9-11-23)29(30,31)32/h5-13,19-20,34H,3-4,14-18H2,1-2H3,(H,33,37)
InChIKeyHSJLDURWDGTKRQ-UHFFFAOYSA-N
MW590.67 g/mol
LogP5.69
Rot. Bonds10

About 3-[[3-(4-butylpiperazin-1-yl)-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide

3-[[3-(4-butylpiperazin-1-yl)-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44536672) has the molecular formula C29H33F3N4O4S and a molecular weight of 590.67 g/mol. Its IUPAC name is 3-[[3-(4-butylpiperazin-1-yl)-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[3-(4-butylpiperazin-1-yl)-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID44536672
Molecular FormulaC29H33F3N4O4S
Molecular Weight590.67 g/mol
Exact Mass590.22
IUPAC Name3-[[3-(4-butylpiperazin-1-yl)-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCCCN1CCN(c2cc(NS(=O)(=O)c3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3)ccc2OC)CC1
InChIInChI=1S/C29H33F3N4O4S/c1-3-4-14-35-15-17-36(18-16-35)26-20-24(12-13-27(26)40-2)34-41(38,39)25-7-5-6-21(19-25)28(37)33-23-10-8-22(9-11-23)29(30,31)32/h5-13,19-20,34H,3-4,14-18H2,1-2H3,(H,33,37)
InChIKeyHSJLDURWDGTKRQ-UHFFFAOYSA-N
XLogP5.69
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-methoxy-3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 44536674
N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide
CID 44532094
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
3-(propan-2-ylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26698538
3-[(4-butylphenyl)sulfamoyl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 27258622
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-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]naphthalene-2-carboxamide
CID 44532093
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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-butylpiperazin-1-yl)-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[3-(4-butylpiperazin-1-yl)-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide (CID 44536672) is 3-[[3-(4-butylpiperazin-1-yl)-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[3-(4-butylpiperazin-1-yl)-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[3-(4-butylpiperazin-1-yl)-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide is CCCCN1CCN(c2cc(NS(=O)(=O)c3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3)ccc2OC)CC1.
What is the InChIKey of 3-[[3-(4-butylpiperazin-1-yl)-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HSJLDURWDGTKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O4S/c1-3-4-14-35-15-17-36(18-16-35)26-20-24(12-13-27(26)40-2)34-41(38,39)25-7-5-6-21(19-25)28(37)33-23-10-8-22(9-11-23)29(30,31)32/h5-13,19-20,34H,3-4,14-18H2,1-2H3,(H,33,37).
What are the key properties of 3-[[3-(4-butylpiperazin-1-yl)-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide?
3-[[3-(4-butylpiperazin-1-yl)-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 590.67 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-butylpiperazin-1-yl)-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44536672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).