N-[[(3S)-1-[4-[[4-[(4-fluorophenoxy)methyl]triazol-1-yl]methyl]benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide

C24H26FN5O4S — CID 146210920

IUPACN-[[(3S)-1-[4-[[4-[(4-fluorophenoxy)methyl]triazol-1-yl]methyl]benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(C(=O)c2ccc(Cn3cc(COc4ccc(F)cc4)nn3)cc2)C1
InChIInChI=1S/C24H26FN5O4S/c1-2-35(32,33)26-13-19-11-12-29(14-19)24(31)20-5-3-18(4-6-20)15-30-16-22(27-28-30)17-34-23-9-7-21(25)8-10-23/h2-10,16,19,26H,1,11-15,17H2/t19-/m1/s1
InChIKeyFPJAZGWQADPEJI-LJQANCHMSA-N
MW499.57 g/mol
LogP2.57
Rot. Bonds10

About N-[[(3S)-1-[4-[[4-[(4-fluorophenoxy)methyl]triazol-1-yl]methyl]benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide

N-[[(3S)-1-[4-[[4-[(4-fluorophenoxy)methyl]triazol-1-yl]methyl]benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide (PubChem CID 146210920) has the molecular formula C24H26FN5O4S and a molecular weight of 499.57 g/mol. Its IUPAC name is N-[[(3S)-1-[4-[[4-[(4-fluorophenoxy)methyl]triazol-1-yl]methyl]benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-[4-[[4-[(4-fluorophenoxy)methyl]triazol-1-yl]methyl]benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
PubChem CID146210920
Molecular FormulaC24H26FN5O4S
Molecular Weight499.57 g/mol
Exact Mass499.17
IUPAC NameN-[[(3S)-1-[4-[[4-[(4-fluorophenoxy)methyl]triazol-1-yl]methyl]benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(C(=O)c2ccc(Cn3cc(COc4ccc(F)cc4)nn3)cc2)C1
InChIInChI=1S/C24H26FN5O4S/c1-2-35(32,33)26-13-19-11-12-29(14-19)24(31)20-5-3-18(4-6-20)15-30-16-22(27-28-30)17-34-23-9-7-21(25)8-10-23/h2-10,16,19,26H,1,11-15,17H2/t19-/m1/s1
InChIKeyFPJAZGWQADPEJI-LJQANCHMSA-N
XLogP2.57
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[4-[[4-[(4-fluorophenoxy)methyl]triazol-1-yl]methyl]benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide?
The IUPAC name of N-[[(3S)-1-[4-[[4-[(4-fluorophenoxy)methyl]triazol-1-yl]methyl]benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide (CID 146210920) is N-[[(3S)-1-[4-[[4-[(4-fluorophenoxy)methyl]triazol-1-yl]methyl]benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide.
What is the SMILES notation for N-[[(3S)-1-[4-[[4-[(4-fluorophenoxy)methyl]triazol-1-yl]methyl]benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide?
The canonical SMILES for N-[[(3S)-1-[4-[[4-[(4-fluorophenoxy)methyl]triazol-1-yl]methyl]benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide is C=CS(=O)(=O)NC[C@H]1CCN(C(=O)c2ccc(Cn3cc(COc4ccc(F)cc4)nn3)cc2)C1.
What is the InChIKey of N-[[(3S)-1-[4-[[4-[(4-fluorophenoxy)methyl]triazol-1-yl]methyl]benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide?
The InChIKey is FPJAZGWQADPEJI-LJQANCHMSA-N. The full InChI is InChI=1S/C24H26FN5O4S/c1-2-35(32,33)26-13-19-11-12-29(14-19)24(31)20-5-3-18(4-6-20)15-30-16-22(27-28-30)17-34-23-9-7-21(25)8-10-23/h2-10,16,19,26H,1,11-15,17H2/t19-/m1/s1.
What are the key properties of N-[[(3S)-1-[4-[[4-[(4-fluorophenoxy)methyl]triazol-1-yl]methyl]benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide?
N-[[(3S)-1-[4-[[4-[(4-fluorophenoxy)methyl]triazol-1-yl]methyl]benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide has a molecular weight of 499.57 g/mol, XLogP of 2.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[4-[[4-[(4-fluorophenoxy)methyl]triazol-1-yl]methyl]benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 146210920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).