N-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide

C21H21ClFN3O4S — CID 55867261

IUPACN-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(F)cc1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C21H21ClFN3O4S/c22-15-1-6-19-18(13-15)25-21(30-19)14-8-11-26(12-9-14)20(27)7-10-24-31(28,29)17-4-2-16(23)3-5-17/h1-6,13-14,24H,7-12H2
InChIKeyYTLXLNUHPUWHCT-UHFFFAOYSA-N
MW465.93 g/mol
LogP3.69
Rot. Bonds6

About N-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide

N-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide (PubChem CID 55867261) has the molecular formula C21H21ClFN3O4S and a molecular weight of 465.93 g/mol. Its IUPAC name is N-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide
PubChem CID55867261
Molecular FormulaC21H21ClFN3O4S
Molecular Weight465.93 g/mol
Exact Mass465.09
IUPAC NameN-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(F)cc1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C21H21ClFN3O4S/c22-15-1-6-19-18(13-15)25-21(30-19)14-8-11-26(12-9-14)20(27)7-10-24-31(28,29)17-4-2-16(23)3-5-17/h1-6,13-14,24H,7-12H2
InChIKeyYTLXLNUHPUWHCT-UHFFFAOYSA-N
XLogP3.69
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide (CID 55867261) is N-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc(F)cc1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of N-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide?
The InChIKey is YTLXLNUHPUWHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O4S/c22-15-1-6-19-18(13-15)25-21(30-19)14-8-11-26(12-9-14)20(27)7-10-24-31(28,29)17-4-2-16(23)3-5-17/h1-6,13-14,24H,7-12H2.
What are the key properties of N-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide?
N-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide has a molecular weight of 465.93 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 55867261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).