N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide

C21H26ClN3O3S — CID 18106080

IUPACN-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C
InChIInChI=1S/C21H26ClN3O3S/c1-16-6-7-20(14-17(16)2)29(27,28)23-9-8-21(26)25-12-10-24(11-13-25)19-5-3-4-18(22)15-19/h3-7,14-15,23H,8-13H2,1-2H3
InChIKeyFELJTHBPLKQFSY-UHFFFAOYSA-N
MW435.98 g/mol
LogP2.97
Rot. Bonds6

About N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 18106080) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
PubChem CID18106080
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C
InChIInChI=1S/C21H26ClN3O3S/c1-16-6-7-20(14-17(16)2)29(27,28)23-9-8-21(26)25-12-10-24(11-13-25)19-5-3-4-18(22)15-19/h3-7,14-15,23H,8-13H2,1-2H3
InChIKeyFELJTHBPLKQFSY-UHFFFAOYSA-N
XLogP2.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide (CID 18106080) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C.
What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is FELJTHBPLKQFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-16-6-7-20(14-17(16)2)29(27,28)23-9-8-21(26)25-12-10-24(11-13-25)19-5-3-4-18(22)15-19/h3-7,14-15,23H,8-13H2,1-2H3.
What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide?
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 435.98 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 18106080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).