2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone

C16H21ClFN3O4S — CID 3739910

IUPAC2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCOCC1
InChIInChI=1S/C16H21ClFN3O4S/c17-14-11-13(1-2-15(14)18)26(23,24)21-5-3-19(4-6-21)12-16(22)20-7-9-25-10-8-20/h1-2,11H,3-10,12H2
InChIKeyNNPROKAHOOIUJL-UHFFFAOYSA-N
MW405.88 g/mol
LogP0.64
Rot. Bonds4

About 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone

2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 3739910) has the molecular formula C16H21ClFN3O4S and a molecular weight of 405.88 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone
PubChem CID3739910
Molecular FormulaC16H21ClFN3O4S
Molecular Weight405.88 g/mol
Exact Mass405.09
IUPAC Name2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCOCC1
InChIInChI=1S/C16H21ClFN3O4S/c17-14-11-13(1-2-15(14)18)26(23,24)21-5-3-19(4-6-21)12-16(22)20-7-9-25-10-8-20/h1-2,11H,3-10,12H2
InChIKeyNNPROKAHOOIUJL-UHFFFAOYSA-N
XLogP0.64
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone (CID 3739910) is 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone is O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCOCC1.
What is the InChIKey of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is NNPROKAHOOIUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3O4S/c17-14-11-13(1-2-15(14)18)26(23,24)21-5-3-19(4-6-21)12-16(22)20-7-9-25-10-8-20/h1-2,11H,3-10,12H2.
What are the key properties of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone?
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 405.88 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 3739910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).