3-chloro-4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile

C16H17ClN4O2S — CID 127051682

IUPAC3-chloro-4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)c(Cl)c1
InChIInChI=1S/C16H17ClN4O2S/c17-15-8-13(9-18)3-4-16(15)24(22,23)21-6-1-2-14(11-21)10-20-7-5-19-12-20/h3-5,7-8,12,14H,1-2,6,10-11H2
InChIKeyCOOCTYBUPRWVOI-UHFFFAOYSA-N
MW364.86 g/mol
LogP2.51
Rot. Bonds4

About 3-chloro-4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile

3-chloro-4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 127051682) has the molecular formula C16H17ClN4O2S and a molecular weight of 364.86 g/mol. Its IUPAC name is 3-chloro-4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID127051682
Molecular FormulaC16H17ClN4O2S
Molecular Weight364.86 g/mol
Exact Mass364.08
IUPAC Name3-chloro-4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)c(Cl)c1
InChIInChI=1S/C16H17ClN4O2S/c17-15-8-13(9-18)3-4-16(15)24(22,23)21-6-1-2-14(11-21)10-20-7-5-19-12-20/h3-5,7-8,12,14H,1-2,6,10-11H2
InChIKeyCOOCTYBUPRWVOI-UHFFFAOYSA-N
XLogP2.51
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-chloro-4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile (CID 127051682) is 3-chloro-4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-chloro-4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-chloro-4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is COOCTYBUPRWVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2S/c17-15-8-13(9-18)3-4-16(15)24(22,23)21-6-1-2-14(11-21)10-20-7-5-19-12-20/h3-5,7-8,12,14H,1-2,6,10-11H2.
What are the key properties of 3-chloro-4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile?
3-chloro-4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 364.86 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 127051682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).