N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-ethoxy-N-methylbenzenesulfonamide

C28H33N3O4S — CID 19798416

IUPACN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-ethoxy-N-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H33N3O4S/c1-3-35-25-14-16-26(17-15-25)36(33,34)29(2)22-27(32)30-18-20-31(21-19-30)28(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,28H,3,18-22H2,1-2H3
InChIKeyNYSIVIVIXOZVCA-UHFFFAOYSA-N
MW507.66 g/mol
LogP3.64
Rot. Bonds9

About N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-ethoxy-N-methylbenzenesulfonamide

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-ethoxy-N-methylbenzenesulfonamide (PubChem CID 19798416) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-ethoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-ethoxy-N-methylbenzenesulfonamide
PubChem CID19798416
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-ethoxy-N-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H33N3O4S/c1-3-35-25-14-16-26(17-15-25)36(33,34)29(2)22-27(32)30-18-20-31(21-19-30)28(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,28H,3,18-22H2,1-2H3
InChIKeyNYSIVIVIXOZVCA-UHFFFAOYSA-N
XLogP3.64
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 2941900
4-ethoxy-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 3163384
4-ethoxy-N-methyl-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 19798438
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylbenzenesulfonamide
CID 51344223
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
CID 45375571
4-ethoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 19798421
1-benzhydryl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 2920869
4-ethoxy-N-methyl-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 19798439
4-ethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-phenylbenzenesulfonamide
CID 2911675
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide
CID 1002153
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 51344904

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-ethoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-ethoxy-N-methylbenzenesulfonamide (CID 19798416) is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-ethoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-ethoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-ethoxy-N-methylbenzenesulfonamide is CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-ethoxy-N-methylbenzenesulfonamide?
The InChIKey is NYSIVIVIXOZVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-3-35-25-14-16-26(17-15-25)36(33,34)29(2)22-27(32)30-18-20-31(21-19-30)28(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,28H,3,18-22H2,1-2H3.
What are the key properties of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-ethoxy-N-methylbenzenesulfonamide?
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-ethoxy-N-methylbenzenesulfonamide has a molecular weight of 507.66 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-ethoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 19798416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).