[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)methanone

C23H23ClFN3O4S — CID 55967542

IUPAC[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C23H23ClFN3O4S/c24-17-4-6-20-19(14-17)26-22(32-20)15-7-11-27(12-8-15)23(29)16-3-5-18(25)21(13-16)33(30,31)28-9-1-2-10-28/h3-6,13-15H,1-2,7-12H2
InChIKeyAKFCEZYJYZLCRS-UHFFFAOYSA-N
MW491.97 g/mol
LogP4.42
Rot. Bonds4

About [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)methanone

[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 55967542) has the molecular formula C23H23ClFN3O4S and a molecular weight of 491.97 g/mol. Its IUPAC name is [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID55967542
Molecular FormulaC23H23ClFN3O4S
Molecular Weight491.97 g/mol
Exact Mass491.11
IUPAC Name[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C23H23ClFN3O4S/c24-17-4-6-20-19(14-17)26-22(32-20)15-7-11-27(12-8-15)23(29)16-3-5-18(25)21(13-16)33(30,31)28-9-1-2-10-28/h3-6,13-15H,1-2,7-12H2
InChIKeyAKFCEZYJYZLCRS-UHFFFAOYSA-N
XLogP4.42
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.97
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 55967542) is [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)methanone is O=C(c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is AKFCEZYJYZLCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O4S/c24-17-4-6-20-19(14-17)26-22(32-20)15-7-11-27(12-8-15)23(29)16-3-5-18(25)21(13-16)33(30,31)28-9-1-2-10-28/h3-6,13-15H,1-2,7-12H2.
What are the key properties of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 491.97 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 55967542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).