3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one

C23H27ClN4O3S — CID 24881191

IUPAC3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
SMILESCc1nccn1CCN1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C23H27ClN4O3S/c1-18-25-7-8-27(18)12-9-26-10-13-28(14-11-26)23(29)6-15-32(30,31)22-5-3-19-16-21(24)4-2-20(19)17-22/h2-5,7-8,16-17H,6,9-15H2,1H3
InChIKeyLSPJUAJSSRTWNY-UHFFFAOYSA-N
MW475.01 g/mol
LogP3.01
Rot. Bonds7

About 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one (PubChem CID 24881191) has the molecular formula C23H27ClN4O3S and a molecular weight of 475.01 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
PubChem CID24881191
Molecular FormulaC23H27ClN4O3S
Molecular Weight475.01 g/mol
Exact Mass474.15
IUPAC Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
SMILESCc1nccn1CCN1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C23H27ClN4O3S/c1-18-25-7-8-27(18)12-9-26-10-13-28(14-11-26)23(29)6-15-32(30,31)22-5-3-19-16-21(24)4-2-20(19)17-22/h2-5,7-8,16-17H,6,9-15H2,1H3
InChIKeyLSPJUAJSSRTWNY-UHFFFAOYSA-N
XLogP3.01
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one (CID 24881191) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one is Cc1nccn1CCN1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1.
What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one?
The InChIKey is LSPJUAJSSRTWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S/c1-18-25-7-8-27(18)12-9-26-10-13-28(14-11-26)23(29)6-15-32(30,31)22-5-3-19-16-21(24)4-2-20(19)17-22/h2-5,7-8,16-17H,6,9-15H2,1H3.
What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one?
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one has a molecular weight of 475.01 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 24881191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).