2,4-dichloro-6-methyl-3-(4-piperazin-1-ylnaphthalen-1-yl)benzenesulfonamide

C21H21Cl2N3O2S — CID 142776795

IUPAC2,4-dichloro-6-methyl-3-(4-piperazin-1-ylnaphthalen-1-yl)benzenesulfonamide
SMILESCc1cc(Cl)c(-c2ccc(N3CCNCC3)c3ccccc23)c(Cl)c1S(N)(=O)=O
InChIInChI=1S/C21H21Cl2N3O2S/c1-13-12-17(22)19(20(23)21(13)29(24,27)28)16-6-7-18(26-10-8-25-9-11-26)15-5-3-2-4-14(15)16/h2-7,12,25H,8-11H2,1H3,(H2,24,27,28)
InChIKeyAVHFWBQQBDFDCJ-UHFFFAOYSA-N
MW450.39 g/mol
LogP4.18
Rot. Bonds3

About 2,4-dichloro-6-methyl-3-(4-piperazin-1-ylnaphthalen-1-yl)benzenesulfonamide

2,4-dichloro-6-methyl-3-(4-piperazin-1-ylnaphthalen-1-yl)benzenesulfonamide (PubChem CID 142776795) has the molecular formula C21H21Cl2N3O2S and a molecular weight of 450.39 g/mol. Its IUPAC name is 2,4-dichloro-6-methyl-3-(4-piperazin-1-ylnaphthalen-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-6-methyl-3-(4-piperazin-1-ylnaphthalen-1-yl)benzenesulfonamide
PubChem CID142776795
Molecular FormulaC21H21Cl2N3O2S
Molecular Weight450.39 g/mol
Exact Mass449.07
IUPAC Name2,4-dichloro-6-methyl-3-(4-piperazin-1-ylnaphthalen-1-yl)benzenesulfonamide
SMILESCc1cc(Cl)c(-c2ccc(N3CCNCC3)c3ccccc23)c(Cl)c1S(N)(=O)=O
InChIInChI=1S/C21H21Cl2N3O2S/c1-13-12-17(22)19(20(23)21(13)29(24,27)28)16-6-7-18(26-10-8-25-9-11-26)15-5-3-2-4-14(15)16/h2-7,12,25H,8-11H2,1H3,(H2,24,27,28)
InChIKeyAVHFWBQQBDFDCJ-UHFFFAOYSA-N
XLogP4.18
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-methyl-3-(4-piperazin-1-ylnaphthalen-1-yl)benzenesulfonamide?
The IUPAC name of 2,4-dichloro-6-methyl-3-(4-piperazin-1-ylnaphthalen-1-yl)benzenesulfonamide (CID 142776795) is 2,4-dichloro-6-methyl-3-(4-piperazin-1-ylnaphthalen-1-yl)benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-6-methyl-3-(4-piperazin-1-ylnaphthalen-1-yl)benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-6-methyl-3-(4-piperazin-1-ylnaphthalen-1-yl)benzenesulfonamide is Cc1cc(Cl)c(-c2ccc(N3CCNCC3)c3ccccc23)c(Cl)c1S(N)(=O)=O.
What is the InChIKey of 2,4-dichloro-6-methyl-3-(4-piperazin-1-ylnaphthalen-1-yl)benzenesulfonamide?
The InChIKey is AVHFWBQQBDFDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2S/c1-13-12-17(22)19(20(23)21(13)29(24,27)28)16-6-7-18(26-10-8-25-9-11-26)15-5-3-2-4-14(15)16/h2-7,12,25H,8-11H2,1H3,(H2,24,27,28).
What are the key properties of 2,4-dichloro-6-methyl-3-(4-piperazin-1-ylnaphthalen-1-yl)benzenesulfonamide?
2,4-dichloro-6-methyl-3-(4-piperazin-1-ylnaphthalen-1-yl)benzenesulfonamide has a molecular weight of 450.39 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-methyl-3-(4-piperazin-1-ylnaphthalen-1-yl)benzenesulfonamide is sourced from PubChem (CID 142776795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).