N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide

C28H33N3O5S — CID 45375571

IUPACN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C28H33N3O5S/c1-29(37(33,34)26-20-24(35-2)14-15-25(26)36-3)21-27(32)30-16-18-31(19-17-30)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20,28H,16-19,21H2,1-3H3
InChIKeyAJXXEROMVZPDAN-UHFFFAOYSA-N
MW523.66 g/mol
LogP3.26
Rot. Bonds9

About N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide (PubChem CID 45375571) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
PubChem CID45375571
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C28H33N3O5S/c1-29(37(33,34)26-20-24(35-2)14-15-25(26)36-3)21-27(32)30-16-18-31(19-17-30)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20,28H,16-19,21H2,1-3H3
InChIKeyAJXXEROMVZPDAN-UHFFFAOYSA-N
XLogP3.26
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(azepan-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
CID 1259921
2,5-dimethoxy-N-methyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1259918
2,5-dimethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 45375573
2,5-dimethoxy-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 1022064
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 2941900
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide
CID 126397919
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-ethoxy-N-methylbenzenesulfonamide
CID 19798416
ethyl 1-[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxylate
CID 45375569
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
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide
CID 30168491
5-chloro-2-methoxy-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 6493711

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide (CID 45375571) is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide?
The InChIKey is AJXXEROMVZPDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-29(37(33,34)26-20-24(35-2)14-15-25(26)36-3)21-27(32)30-16-18-31(19-17-30)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20,28H,16-19,21H2,1-3H3.
What are the key properties of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide?
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide has a molecular weight of 523.66 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 45375571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).