N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-fluorobenzenesulfonamide

C20H22FN3O3S — CID 162656718

IUPACN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O3S/c21-15-7-9-17(10-8-15)28(25,26)23-16-11-13-24(14-16)12-3-5-19-18-4-1-2-6-20(18)27-22-19/h1-2,4,6-10,16,23H,3,5,11-14H2/t16-/m1/s1
InChIKeyXIRROHSGQGQXTD-MRXNPFEDSA-N
MW403.48 g/mol
LogP2.95
Rot. Bonds7

About N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-fluorobenzenesulfonamide

N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-fluorobenzenesulfonamide (PubChem CID 162656718) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-fluorobenzenesulfonamide
PubChem CID162656718
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC NameN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O3S/c21-15-7-9-17(10-8-15)28(25,26)23-16-11-13-24(14-16)12-3-5-19-18-4-1-2-6-20(18)27-22-19/h1-2,4,6-10,16,23H,3,5,11-14H2/t16-/m1/s1
InChIKeyXIRROHSGQGQXTD-MRXNPFEDSA-N
XLogP2.95
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-fluorobenzenesulfonamide (CID 162656718) is N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-fluorobenzenesulfonamide is O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1ccc(F)cc1.
What is the InChIKey of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-fluorobenzenesulfonamide?
The InChIKey is XIRROHSGQGQXTD-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c21-15-7-9-17(10-8-15)28(25,26)23-16-11-13-24(14-16)12-3-5-19-18-4-1-2-6-20(18)27-22-19/h1-2,4,6-10,16,23H,3,5,11-14H2/t16-/m1/s1.
What are the key properties of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-fluorobenzenesulfonamide?
N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-fluorobenzenesulfonamide has a molecular weight of 403.48 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 162656718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).