N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-methylbenzenesulfonamide

C19H22ClN3O3S — CID 17177068

IUPACN-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-methylbenzenesulfonamide
SMILESCC(=O)N1CCN(c2c(Cl)cccc2NS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H22ClN3O3S/c1-14-6-8-16(9-7-14)27(25,26)21-18-5-3-4-17(20)19(18)23-12-10-22(11-13-23)15(2)24/h3-9,21H,10-13H2,1-2H3
InChIKeyBFMHBZJNHUBUGD-UHFFFAOYSA-N
MW407.92 g/mol
LogP3.12
Rot. Bonds4

About N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-methylbenzenesulfonamide

N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-methylbenzenesulfonamide (PubChem CID 17177068) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-methylbenzenesulfonamide
PubChem CID17177068
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC NameN-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-methylbenzenesulfonamide
SMILESCC(=O)N1CCN(c2c(Cl)cccc2NS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H22ClN3O3S/c1-14-6-8-16(9-7-14)27(25,26)21-18-5-3-4-17(20)19(18)23-12-10-22(11-13-23)15(2)24/h3-9,21H,10-13H2,1-2H3
InChIKeyBFMHBZJNHUBUGD-UHFFFAOYSA-N
XLogP3.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-methylbenzenesulfonamide (CID 17177068) is N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-methylbenzenesulfonamide is CC(=O)N1CCN(c2c(Cl)cccc2NS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-methylbenzenesulfonamide?
The InChIKey is BFMHBZJNHUBUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c1-14-6-8-16(9-7-14)27(25,26)21-18-5-3-4-17(20)19(18)23-12-10-22(11-13-23)15(2)24/h3-9,21H,10-13H2,1-2H3.
What are the key properties of N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-methylbenzenesulfonamide?
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-methylbenzenesulfonamide has a molecular weight of 407.92 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 17177068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).