N-benzyl-3-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide

C20H24ClN3O4S — CID 1090662

IUPACN-benzyl-3-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide
SMILESCN1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)CC1
InChIInChI=1S/C20H24ClN3O4S/c1-23-9-11-24(12-10-23)20(25)15-28-19-8-7-17(13-18(19)21)29(26,27)22-14-16-5-3-2-4-6-16/h2-8,13,22H,9-12,14-15H2,1H3
InChIKeyQSQVEPSNLJYVCS-UHFFFAOYSA-N
MW437.95 g/mol
LogP1.97
Rot. Bonds7

About N-benzyl-3-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide

N-benzyl-3-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide (PubChem CID 1090662) has the molecular formula C20H24ClN3O4S and a molecular weight of 437.95 g/mol. Its IUPAC name is N-benzyl-3-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide
PubChem CID1090662
Molecular FormulaC20H24ClN3O4S
Molecular Weight437.95 g/mol
Exact Mass437.12
IUPAC NameN-benzyl-3-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide
SMILESCN1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)CC1
InChIInChI=1S/C20H24ClN3O4S/c1-23-9-11-24(12-10-23)20(25)15-28-19-8-7-17(13-18(19)21)29(26,27)22-14-16-5-3-2-4-6-16/h2-8,13,22H,9-12,14-15H2,1H3
InChIKeyQSQVEPSNLJYVCS-UHFFFAOYSA-N
XLogP1.97
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide?
The IUPAC name of N-benzyl-3-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide (CID 1090662) is N-benzyl-3-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide.
What is the SMILES notation for N-benzyl-3-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide?
The canonical SMILES for N-benzyl-3-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide is CN1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)CC1.
What is the InChIKey of N-benzyl-3-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide?
The InChIKey is QSQVEPSNLJYVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O4S/c1-23-9-11-24(12-10-23)20(25)15-28-19-8-7-17(13-18(19)21)29(26,27)22-14-16-5-3-2-4-6-16/h2-8,13,22H,9-12,14-15H2,1H3.
What are the key properties of N-benzyl-3-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide?
N-benzyl-3-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide has a molecular weight of 437.95 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide is sourced from PubChem (CID 1090662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).