N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide

C16H18ClFN4O3S — CID 53007788

IUPACN-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
SMILESCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)c1
InChIInChI=1S/C16H18ClFN4O3S/c1-21-9-15(19-10-21)26(24,25)22-6-4-11(5-7-22)16(23)20-12-2-3-14(18)13(17)8-12/h2-3,8-11H,4-7H2,1H3,(H,20,23)
InChIKeyVVLUAISEXLBZFH-UHFFFAOYSA-N
MW400.86 g/mol
LogP2.25
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide

N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide (PubChem CID 53007788) has the molecular formula C16H18ClFN4O3S and a molecular weight of 400.86 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
PubChem CID53007788
Molecular FormulaC16H18ClFN4O3S
Molecular Weight400.86 g/mol
Exact Mass400.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
SMILESCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)c1
InChIInChI=1S/C16H18ClFN4O3S/c1-21-9-15(19-10-21)26(24,25)22-6-4-11(5-7-22)16(23)20-12-2-3-14(18)13(17)8-12/h2-3,8-11H,4-7H2,1H3,(H,20,23)
InChIKeyVVLUAISEXLBZFH-UHFFFAOYSA-N
XLogP2.25
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide (CID 53007788) is N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide is Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide?
The InChIKey is VVLUAISEXLBZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O3S/c1-21-9-15(19-10-21)26(24,25)22-6-4-11(5-7-22)16(23)20-12-2-3-14(18)13(17)8-12/h2-3,8-11H,4-7H2,1H3,(H,20,23).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide has a molecular weight of 400.86 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 53007788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).