3-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]benzenesulfonamide

C19H23ClN4O3S — CID 164623047

IUPAC3-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C19H23ClN4O3S/c20-16-6-4-15(5-7-16)14-23-8-10-24(11-9-23)19(25)13-22-17-2-1-3-18(12-17)28(21,26)27/h1-7,12,22H,8-11,13-14H2,(H2,21,26,27)
InChIKeyIXABEHPMEDDCEL-UHFFFAOYSA-N
MW422.94 g/mol
LogP1.74
Rot. Bonds6

About 3-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]benzenesulfonamide

3-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]benzenesulfonamide (PubChem CID 164623047) has the molecular formula C19H23ClN4O3S and a molecular weight of 422.94 g/mol. Its IUPAC name is 3-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]benzenesulfonamide
PubChem CID164623047
Molecular FormulaC19H23ClN4O3S
Molecular Weight422.94 g/mol
Exact Mass422.12
IUPAC Name3-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C19H23ClN4O3S/c20-16-6-4-15(5-7-16)14-23-8-10-24(11-9-23)19(25)13-22-17-2-1-3-18(12-17)28(21,26)27/h1-7,12,22H,8-11,13-14H2,(H2,21,26,27)
InChIKeyIXABEHPMEDDCEL-UHFFFAOYSA-N
XLogP1.74
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]benzenesulfonamide?
The IUPAC name of 3-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]benzenesulfonamide (CID 164623047) is 3-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(NCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 3-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]benzenesulfonamide?
The InChIKey is IXABEHPMEDDCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3S/c20-16-6-4-15(5-7-16)14-23-8-10-24(11-9-23)19(25)13-22-17-2-1-3-18(12-17)28(21,26)27/h1-7,12,22H,8-11,13-14H2,(H2,21,26,27).
What are the key properties of 3-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]benzenesulfonamide?
3-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]benzenesulfonamide has a molecular weight of 422.94 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]benzenesulfonamide is sourced from PubChem (CID 164623047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).