N-[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide

C19H21Cl2N3O4S — CID 46227094

IUPACN-[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OCC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C19H21Cl2N3O4S/c1-29(26,27)22-14-2-5-16(6-3-14)28-13-19(25)24-10-8-23(9-11-24)15-4-7-17(20)18(21)12-15/h2-7,12,22H,8-11,13H2,1H3
InChIKeyFQRJEVZKXXYICG-UHFFFAOYSA-N
MW458.37 g/mol
LogP3.09
Rot. Bonds6

About N-[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide

N-[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide (PubChem CID 46227094) has the molecular formula C19H21Cl2N3O4S and a molecular weight of 458.37 g/mol. Its IUPAC name is N-[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide
PubChem CID46227094
Molecular FormulaC19H21Cl2N3O4S
Molecular Weight458.37 g/mol
Exact Mass457.06
IUPAC NameN-[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OCC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C19H21Cl2N3O4S/c1-29(26,27)22-14-2-5-16(6-3-14)28-13-19(25)24-10-8-23(9-11-24)15-4-7-17(20)18(21)12-15/h2-7,12,22H,8-11,13H2,1H3
InChIKeyFQRJEVZKXXYICG-UHFFFAOYSA-N
XLogP3.09
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide (CID 46227094) is N-[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(OCC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of N-[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide?
The InChIKey is FQRJEVZKXXYICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O4S/c1-29(26,27)22-14-2-5-16(6-3-14)28-13-19(25)24-10-8-23(9-11-24)15-4-7-17(20)18(21)12-15/h2-7,12,22H,8-11,13H2,1H3.
What are the key properties of N-[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide?
N-[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide has a molecular weight of 458.37 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 46227094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).