4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide

C30H37N3O4S — CID 126386981

IUPAC4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H37N3O4S/c1-23(2)21-31-38(35,36)27-14-15-28(24(3)20-27)37-22-29(34)32-16-18-33(19-17-32)30(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,20,23,30-31H,16-19,21-22H2,1-3H3
InChIKeyLTRAMUKEODFDET-UHFFFAOYSA-N
MW535.71 g/mol
LogP4.24
Rot. Bonds10

About 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide

4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 126386981) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
PubChem CID126386981
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC Name4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H37N3O4S/c1-23(2)21-31-38(35,36)27-14-15-28(24(3)20-27)37-22-29(34)32-16-18-33(19-17-32)30(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,20,23,30-31H,16-19,21-22H2,1-3H3
InChIKeyLTRAMUKEODFDET-UHFFFAOYSA-N
XLogP4.24
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 2983724
4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 2221977
1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 4945472
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
CID 4186443
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
1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-butan-2-ylphenoxy)ethanone
CID 17189574
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 126376520
1-(4-benzhydrylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 4945471
2-[2-methyl-4-(2-methylpropylsulfamoyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 1266199
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide
CID 92645513
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide
CID 43899977

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide (CID 126386981) is 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide is Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is LTRAMUKEODFDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-23(2)21-31-38(35,36)27-14-15-28(24(3)20-27)37-22-29(34)32-16-18-33(19-17-32)30(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,20,23,30-31H,16-19,21-22H2,1-3H3.
What are the key properties of 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide?
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 535.71 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 126386981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).