N-(3-chloro-4-fluorophenyl)-2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide

C22H23ClFN3O5S — CID 53124877

IUPACN-(3-chloro-4-fluorophenyl)-2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide
SMILESCCn1c(=O)oc2cc(S(=O)(=O)N3CCC(CC(=O)Nc4ccc(F)c(Cl)c4)CC3)ccc21
InChIInChI=1S/C22H23ClFN3O5S/c1-2-27-19-6-4-16(13-20(19)32-22(27)29)33(30,31)26-9-7-14(8-10-26)11-21(28)25-15-3-5-18(24)17(23)12-15/h3-6,12-14H,2,7-11H2,1H3,(H,25,28)
InChIKeyKYLQEHRYMLOKGA-UHFFFAOYSA-N
MW495.96 g/mol
LogP3.84
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide (PubChem CID 53124877) has the molecular formula C22H23ClFN3O5S and a molecular weight of 495.96 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide
PubChem CID53124877
Molecular FormulaC22H23ClFN3O5S
Molecular Weight495.96 g/mol
Exact Mass495.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide
SMILESCCn1c(=O)oc2cc(S(=O)(=O)N3CCC(CC(=O)Nc4ccc(F)c(Cl)c4)CC3)ccc21
InChIInChI=1S/C22H23ClFN3O5S/c1-2-27-19-6-4-16(13-20(19)32-22(27)29)33(30,31)26-9-7-14(8-10-26)11-21(28)25-15-3-5-18(24)17(23)12-15/h3-6,12-14H,2,7-11H2,1H3,(H,25,28)
InChIKeyKYLQEHRYMLOKGA-UHFFFAOYSA-N
XLogP3.84
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide (CID 53124877) is N-(3-chloro-4-fluorophenyl)-2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide is CCn1c(=O)oc2cc(S(=O)(=O)N3CCC(CC(=O)Nc4ccc(F)c(Cl)c4)CC3)ccc21.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide?
The InChIKey is KYLQEHRYMLOKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O5S/c1-2-27-19-6-4-16(13-20(19)32-22(27)29)33(30,31)26-9-7-14(8-10-26)11-21(28)25-15-3-5-18(24)17(23)12-15/h3-6,12-14H,2,7-11H2,1H3,(H,25,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide has a molecular weight of 495.96 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 53124877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).