N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

C22H29N3O4S — CID 20934301

IUPACN-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCOc1ccccc1CN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C22H29N3O4S/c1-17-8-9-20(14-18(17)2)30(27,28)25(15-19-6-4-5-7-21(19)29-3)16-22(26)24-12-10-23-11-13-24/h4-9,14,23H,10-13,15-16H2,1-3H3
InChIKeyVFBSJLUQZGAPSM-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.93
Rot. Bonds7

About N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 20934301) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID20934301
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCOc1ccccc1CN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C22H29N3O4S/c1-17-8-9-20(14-18(17)2)30(27,28)25(15-19-6-4-5-7-21(19)29-3)16-22(26)24-12-10-23-11-13-24/h4-9,14,23H,10-13,15-16H2,1-3H3
InChIKeyVFBSJLUQZGAPSM-UHFFFAOYSA-N
XLogP1.93
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934314
4-methoxy-N-[(2-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319215
3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 94078447
N-[(2-methoxyphenyl)methyl]-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319214
N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]methanesulfonamide
CID 113151179
3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788439
N-[(2-chlorophenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934324
N-benzyl-4-methoxy-3-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2224050
N-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934330
N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934432
N-[(2-chlorophenyl)methyl]-3,4-dimethyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971279
3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058785

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (CID 20934301) is N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is COc1ccccc1CN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is VFBSJLUQZGAPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-17-8-9-20(14-18(17)2)30(27,28)25(15-19-6-4-5-7-21(19)29-3)16-22(26)24-12-10-23-11-13-24/h4-9,14,23H,10-13,15-16H2,1-3H3.
What are the key properties of N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 431.56 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 20934301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).