N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide

C21H27N3O4S — CID 1001608

IUPACN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H27N3O4S/c1-17-8-10-18(11-9-17)29(26,27)22(2)16-21(25)24-14-12-23(13-15-24)19-6-4-5-7-20(19)28-3/h4-11H,12-16H2,1-3H3
InChIKeyDGWGISQCKTXMSE-UHFFFAOYSA-N
MW417.53 g/mol
LogP1.97
Rot. Bonds6

About N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 1001608) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
PubChem CID1001608
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H27N3O4S/c1-17-8-10-18(11-9-17)29(26,27)22(2)16-21(25)24-14-12-23(13-15-24)19-6-4-5-7-20(19)28-3/h4-11H,12-16H2,1-3H3
InChIKeyDGWGISQCKTXMSE-UHFFFAOYSA-N
XLogP1.97
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide (CID 1001608) is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide is COc1ccccc1N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is DGWGISQCKTXMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-17-8-10-18(11-9-17)29(26,27)22(2)16-21(25)24-14-12-23(13-15-24)19-6-4-5-7-20(19)28-3/h4-11H,12-16H2,1-3H3.
What are the key properties of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 417.53 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 1001608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).