N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(4-methylsulfonylphenyl)benzamide

C29H35N3O4S — CID 10052433

IUPACN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(4-methylsulfonylphenyl)benzamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C29H35N3O4S/c1-36-28-8-4-3-7-27(28)32-21-19-31(20-22-32)18-6-5-17-30-29(33)25-11-9-23(10-12-25)24-13-15-26(16-14-24)37(2,34)35/h3-4,7-16H,5-6,17-22H2,1-2H3,(H,30,33)
InChIKeyCWADTSDGYTVLDK-UHFFFAOYSA-N
MW521.68 g/mol
LogP4.10
Rot. Bonds10

About N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(4-methylsulfonylphenyl)benzamide

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(4-methylsulfonylphenyl)benzamide (PubChem CID 10052433) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(4-methylsulfonylphenyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(4-methylsulfonylphenyl)benzamide
PubChem CID10052433
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(4-methylsulfonylphenyl)benzamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C29H35N3O4S/c1-36-28-8-4-3-7-27(28)32-21-19-31(20-22-32)18-6-5-17-30-29(33)25-11-9-23(10-12-25)24-13-15-26(16-14-24)37(2,34)35/h3-4,7-16H,5-6,17-22H2,1-2H3,(H,30,33)
InChIKeyCWADTSDGYTVLDK-UHFFFAOYSA-N
XLogP4.10
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(4-methylsulfonylphenyl)benzamide?
The IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(4-methylsulfonylphenyl)benzamide (CID 10052433) is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(4-methylsulfonylphenyl)benzamide.
What is the SMILES notation for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(4-methylsulfonylphenyl)benzamide?
The canonical SMILES for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(4-methylsulfonylphenyl)benzamide is COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(4-methylsulfonylphenyl)benzamide?
The InChIKey is CWADTSDGYTVLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-36-28-8-4-3-7-27(28)32-21-19-31(20-22-32)18-6-5-17-30-29(33)25-11-9-23(10-12-25)24-13-15-26(16-14-24)37(2,34)35/h3-4,7-16H,5-6,17-22H2,1-2H3,(H,30,33).
What are the key properties of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(4-methylsulfonylphenyl)benzamide?
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(4-methylsulfonylphenyl)benzamide has a molecular weight of 521.68 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(4-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 10052433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).