4-[[3-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide

C29H31F3N4O5S — CID 44529833

IUPAC4-[[3-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)cc1N1CCN(CC2CC2)CC1
InChIInChI=1S/C29H31F3N4O5S/c1-40-27-13-8-23(18-26(27)36-16-14-35(15-17-36)19-20-2-3-20)34-42(38,39)25-11-4-21(5-12-25)28(37)33-22-6-9-24(10-7-22)41-29(30,31)32/h4-13,18,20,34H,2-3,14-17,19H2,1H3,(H,33,37)
InChIKeyKNFGWIWGTIFIRX-UHFFFAOYSA-N
MW604.65 g/mol
LogP5.18
Rot. Bonds10

About 4-[[3-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide

4-[[3-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 44529833) has the molecular formula C29H31F3N4O5S and a molecular weight of 604.65 g/mol. Its IUPAC name is 4-[[3-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-[[3-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID44529833
Molecular FormulaC29H31F3N4O5S
Molecular Weight604.65 g/mol
Exact Mass604.20
IUPAC Name4-[[3-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)cc1N1CCN(CC2CC2)CC1
InChIInChI=1S/C29H31F3N4O5S/c1-40-27-13-8-23(18-26(27)36-16-14-35(15-17-36)19-20-2-3-20)34-42(38,39)25-11-4-21(5-12-25)28(37)33-22-6-9-24(10-7-22)41-29(30,31)32/h4-13,18,20,34H,2-3,14-17,19H2,1H3,(H,33,37)
InChIKeyKNFGWIWGTIFIRX-UHFFFAOYSA-N
XLogP5.18
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.65
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide with MolForge

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Related Compounds

N-(4-butan-2-ylphenyl)-4-[[3-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methoxyphenyl]sulfamoyl]benzamide
CID 44529835
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18180114
3-[[4-methoxy-3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 44536674
3-[[3-(4-butylpiperazin-1-yl)-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 44536672
N-(3,4-dimethoxyphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 3863930
2-[4-(cyclohexylmethyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8804725
N-(3-chloro-4-methoxyphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 8523422
N-(3,4-dimethoxyphenyl)-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 26695232
4-[(2-methylphenyl)sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26643217
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 18180115
4-[(4-ethoxyphenyl)sulfonylamino]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)benzamide
CID 55945183

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-[[3-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 44529833) is 4-[[3-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-[[3-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-[[3-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide is COc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)cc1N1CCN(CC2CC2)CC1.
What is the InChIKey of 4-[[3-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is KNFGWIWGTIFIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O5S/c1-40-27-13-8-23(18-26(27)36-16-14-35(15-17-36)19-20-2-3-20)34-42(38,39)25-11-4-21(5-12-25)28(37)33-22-6-9-24(10-7-22)41-29(30,31)32/h4-13,18,20,34H,2-3,14-17,19H2,1H3,(H,33,37).
What are the key properties of 4-[[3-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide?
4-[[3-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 604.65 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(cyclopropylmethyl)piperazin-1-yl]-4-methoxyphenyl]sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 44529833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).