3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(hydroxymethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]propan-1-one

C25H25ClN4O4S — CID 10391715

IUPAC3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(hydroxymethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc3nc(CO)cn23)CC1
InChIInChI=1S/C25H25ClN4O4S/c26-20-6-4-19-15-22(7-5-18(19)14-20)35(33,34)13-8-25(32)29-11-9-28(10-12-29)24-3-1-2-23-27-21(17-31)16-30(23)24/h1-7,14-16,31H,8-13,17H2
InChIKeyQHZPAZKNNHHWFB-UHFFFAOYSA-N
MW513.02 g/mol
LogP3.15
Rot. Bonds6

About 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(hydroxymethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]propan-1-one

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(hydroxymethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]propan-1-one (PubChem CID 10391715) has the molecular formula C25H25ClN4O4S and a molecular weight of 513.02 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(hydroxymethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(hydroxymethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]propan-1-one
PubChem CID10391715
Molecular FormulaC25H25ClN4O4S
Molecular Weight513.02 g/mol
Exact Mass512.13
IUPAC Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(hydroxymethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc3nc(CO)cn23)CC1
InChIInChI=1S/C25H25ClN4O4S/c26-20-6-4-19-15-22(7-5-18(19)14-20)35(33,34)13-8-25(32)29-11-9-28(10-12-29)24-3-1-2-23-27-21(17-31)16-30(23)24/h1-7,14-16,31H,8-13,17H2
InChIKeyQHZPAZKNNHHWFB-UHFFFAOYSA-N
XLogP3.15
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(hydroxymethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(hydroxymethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]propan-1-one (CID 10391715) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(hydroxymethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(hydroxymethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(hydroxymethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc3nc(CO)cn23)CC1.
What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(hydroxymethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]propan-1-one?
The InChIKey is QHZPAZKNNHHWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4S/c26-20-6-4-19-15-22(7-5-18(19)14-20)35(33,34)13-8-25(32)29-11-9-28(10-12-29)24-3-1-2-23-27-21(17-31)16-30(23)24/h1-7,14-16,31H,8-13,17H2.
What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(hydroxymethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]propan-1-one?
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(hydroxymethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]propan-1-one has a molecular weight of 513.02 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(hydroxymethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 10391715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).