4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide

C28H33N3O4S — CID 126242055

IUPAC4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1
InChIInChI=1S/C28H33N3O4S/c1-35-27-10-6-5-9-26(27)30-19-21-31(22-20-30)28(32)16-13-24-11-14-25(15-12-24)36(33,34)29-18-17-23-7-3-2-4-8-23/h2-12,14-15,29H,13,16-22H2,1H3
InChIKeyCSYYLGZEMFNBER-UHFFFAOYSA-N
MW507.66 g/mol
LogP3.50
Rot. Bonds10

About 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide

4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 126242055) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide
PubChem CID126242055
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1
InChIInChI=1S/C28H33N3O4S/c1-35-27-10-6-5-9-26(27)30-19-21-31(22-20-30)28(32)16-13-24-11-14-25(15-12-24)36(33,34)29-18-17-23-7-3-2-4-8-23/h2-12,14-15,29H,13,16-22H2,1H3
InChIKeyCSYYLGZEMFNBER-UHFFFAOYSA-N
XLogP3.50
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 6457606
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 126211914
3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109018947
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N,N-dimethylbenzamide
CID 110300015
3-(3-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 34318339
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide
CID 9334371
ethyl 1-[3-[4-(2-phenylethylsulfamoyl)phenyl]propanoyl]piperidine-4-carboxylate
CID 126256730
3-(3,5-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 8867327
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide
CID 1021969
4-[3-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide
CID 166257013
3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 46088491
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 8808332

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide (CID 126242055) is 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide is COc1ccccc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1.
What is the InChIKey of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is CSYYLGZEMFNBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-35-27-10-6-5-9-26(27)30-19-21-31(22-20-30)28(32)16-13-24-11-14-25(15-12-24)36(33,34)29-18-17-23-7-3-2-4-8-23/h2-12,14-15,29H,13,16-22H2,1H3.
What are the key properties of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide?
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 507.66 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 126242055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).