3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide

C26H27Cl2N3O4S — CID 126393741

IUPAC3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(Cl)c1)c1ccccc1
InChIInChI=1S/C26H27Cl2N3O4S/c1-19(20-6-3-2-4-7-20)29-36(33,34)23-10-11-25(24(28)17-23)35-18-26(32)31-14-12-30(13-15-31)22-9-5-8-21(27)16-22/h2-11,16-17,19,29H,12-15,18H2,1H3/t19-/m0/s1
InChIKeyMXIRDCWBZMKXHK-IBGZPJMESA-N
MW548.49 g/mol
LogP4.76
Rot. Bonds8

About 3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide

3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide (PubChem CID 126393741) has the molecular formula C26H27Cl2N3O4S and a molecular weight of 548.49 g/mol. Its IUPAC name is 3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide
PubChem CID126393741
Molecular FormulaC26H27Cl2N3O4S
Molecular Weight548.49 g/mol
Exact Mass547.11
IUPAC Name3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(Cl)c1)c1ccccc1
InChIInChI=1S/C26H27Cl2N3O4S/c1-19(20-6-3-2-4-7-20)29-36(33,34)23-10-11-25(24(28)17-23)35-18-26(32)31-14-12-30(13-15-31)22-9-5-8-21(27)16-22/h2-11,16-17,19,29H,12-15,18H2,1H3/t19-/m0/s1
InChIKeyMXIRDCWBZMKXHK-IBGZPJMESA-N
XLogP4.76
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide with MolForge

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Related Compounds

3-chloro-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide
CID 2982300
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 41140882
2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]-N-[(1R)-1-phenylethyl]acetamide
CID 124550737
2-[2-chloro-4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide
CID 124550738
N-tert-butyl-2-[2-chloro-4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 126381951
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 126149902
2-[2-chloro-4-(1-phenylethylsulfamoyl)phenoxy]-N-cyclopentylacetamide
CID 2981487
3-chloro-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]-N-propan-2-ylbenzenesulfonamide
CID 1264172
N,N-dibenzyl-2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 126386552
2-[2-chloro-4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide
CID 126393256
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3-chloro-N-(2-methylpropyl)benzenesulfonamide
CID 1007870
3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 2983724

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide (CID 126393741) is 3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(Cl)c1)c1ccccc1.
What is the InChIKey of 3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide?
The InChIKey is MXIRDCWBZMKXHK-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27Cl2N3O4S/c1-19(20-6-3-2-4-7-20)29-36(33,34)23-10-11-25(24(28)17-23)35-18-26(32)31-14-12-30(13-15-31)22-9-5-8-21(27)16-22/h2-11,16-17,19,29H,12-15,18H2,1H3/t19-/m0/s1.
What are the key properties of 3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide?
3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide has a molecular weight of 548.49 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 126393741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).