3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide

C23H31N3O4S — CID 2983724

IUPAC3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H31N3O4S/c1-18(2)16-24-31(28,29)21-9-10-22(19(3)15-21)30-17-23(27)26-13-11-25(12-14-26)20-7-5-4-6-8-20/h4-10,15,18,24H,11-14,16-17H2,1-3H3
InChIKeySTRSDUPNPOKEMT-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.66
Rot. Bonds8

About 3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide

3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide (PubChem CID 2983724) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
PubChem CID2983724
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H31N3O4S/c1-18(2)16-24-31(28,29)21-9-10-22(19(3)15-21)30-17-23(27)26-13-11-25(12-14-26)20-7-5-4-6-8-20/h4-10,15,18,24H,11-14,16-17H2,1-3H3
InChIKeySTRSDUPNPOKEMT-UHFFFAOYSA-N
XLogP2.66
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 126386981
4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 2221977
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3-chloro-N-(2-methylpropyl)benzenesulfonamide
CID 1007870
ethyl 4-[2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl]piperazine-1-carboxylate
CID 4315024
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 3895993
3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 3466822
2-[2-methyl-4-(2-methylpropylsulfamoyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 1266199
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-(2-methylpropyl)benzenesulfonamide
CID 126202811
N-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 4010850
3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 126393741
N-(2,6-dichlorophenyl)-2-[2-methyl-4-(2-methylpropylsulfamoyl)phenoxy]acetamide
CID 5001110
3-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 110371205

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide?
The IUPAC name of 3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide (CID 2983724) is 3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide is Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide?
The InChIKey is STRSDUPNPOKEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-18(2)16-24-31(28,29)21-9-10-22(19(3)15-21)30-17-23(27)26-13-11-25(12-14-26)20-7-5-4-6-8-20/h4-10,15,18,24H,11-14,16-17H2,1-3H3.
What are the key properties of 3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide?
3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide has a molecular weight of 445.59 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide is sourced from PubChem (CID 2983724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).