N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide

C21H24FN3O4S — CID 71151352

IUPACN-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CCN(CCCc3noc4cc(F)ccc34)C2)cc1
InChIInChI=1S/C21H24FN3O4S/c1-28-17-5-7-18(8-6-17)30(26,27)24-16-10-12-25(14-16)11-2-3-20-19-9-4-15(22)13-21(19)29-23-20/h4-9,13,16,24H,2-3,10-12,14H2,1H3
InChIKeyJVCCVNFXSJTONQ-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.96
Rot. Bonds8

About N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide

N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide (PubChem CID 71151352) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
PubChem CID71151352
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC NameN-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CCN(CCCc3noc4cc(F)ccc34)C2)cc1
InChIInChI=1S/C21H24FN3O4S/c1-28-17-5-7-18(8-6-17)30(26,27)24-16-10-12-25(14-16)11-2-3-20-19-9-4-15(22)13-21(19)29-23-20/h4-9,13,16,24H,2-3,10-12,14H2,1H3
InChIKeyJVCCVNFXSJTONQ-UHFFFAOYSA-N
XLogP2.96
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide (CID 71151352) is N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC2CCN(CCCc3noc4cc(F)ccc34)C2)cc1.
What is the InChIKey of N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide?
The InChIKey is JVCCVNFXSJTONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4S/c1-28-17-5-7-18(8-6-17)30(26,27)24-16-10-12-25(14-16)11-2-3-20-19-9-4-15(22)13-21(19)29-23-20/h4-9,13,16,24H,2-3,10-12,14H2,1H3.
What are the key properties of N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide?
N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide has a molecular weight of 433.51 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 71151352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).