N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide

C23H27FN2O3S — CID 146297644

IUPACN-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
SMILESC=CCCC(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C23H27FN2O3S/c1-3-4-11-23(27)26-13-12-21(25-30(2,28)29)22(26)15-17-7-5-8-18(14-17)19-9-6-10-20(24)16-19/h3,5-10,14,16,21-22,25H,1,4,11-13,15H2,2H3/t21-,22-/m0/s1
InChIKeySUYUMMYEWSVXDF-VXKWHMMOSA-N
MW430.55 g/mol
LogP3.52
Rot. Bonds8

About N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide

N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 146297644) has the molecular formula C23H27FN2O3S and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
PubChem CID146297644
Molecular FormulaC23H27FN2O3S
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC NameN-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
SMILESC=CCCC(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C23H27FN2O3S/c1-3-4-11-23(27)26-13-12-21(25-30(2,28)29)22(26)15-17-7-5-8-18(14-17)19-9-6-10-20(24)16-19/h3,5-10,14,16,21-22,25H,1,4,11-13,15H2,2H3/t21-,22-/m0/s1
InChIKeySUYUMMYEWSVXDF-VXKWHMMOSA-N
XLogP3.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide (CID 146297644) is N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide is C=CCCC(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1.
What is the InChIKey of N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is SUYUMMYEWSVXDF-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H27FN2O3S/c1-3-4-11-23(27)26-13-12-21(25-30(2,28)29)22(26)15-17-7-5-8-18(14-17)19-9-6-10-20(24)16-19/h3,5-10,14,16,21-22,25H,1,4,11-13,15H2,2H3/t21-,22-/m0/s1.
What are the key properties of N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 430.55 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 146297644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).