N-[1-(2,4-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C20H23Cl2N3O3S — CID 24686695

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCC(NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H23Cl2N3O3S/c1-14(18-7-6-16(21)13-19(18)22)23-20(26)15-4-3-5-17(12-15)29(27,28)25-10-8-24(2)9-11-25/h3-7,12-14H,8-11H2,1-2H3,(H,23,26)
InChIKeyKLNDWVFAKPPOLR-UHFFFAOYSA-N
MW456.40 g/mol
LogP3.42
Rot. Bonds5

About N-[1-(2,4-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[1-(2,4-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 24686695) has the molecular formula C20H23Cl2N3O3S and a molecular weight of 456.40 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID24686695
Molecular FormulaC20H23Cl2N3O3S
Molecular Weight456.40 g/mol
Exact Mass455.08
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCC(NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H23Cl2N3O3S/c1-14(18-7-6-16(21)13-19(18)22)23-20(26)15-4-3-5-17(12-15)29(27,28)25-10-8-24(2)9-11-25/h3-7,12-14H,8-11H2,1-2H3,(H,23,26)
InChIKeyKLNDWVFAKPPOLR-UHFFFAOYSA-N
XLogP3.42
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 24686695) is N-[1-(2,4-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is CC(NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is KLNDWVFAKPPOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3S/c1-14(18-7-6-16(21)13-19(18)22)23-20(26)15-4-3-5-17(12-15)29(27,28)25-10-8-24(2)9-11-25/h3-7,12-14H,8-11H2,1-2H3,(H,23,26).
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[1-(2,4-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 456.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 24686695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).