N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzenesulfonamide

C16H23FN2O4S — CID 72876554

IUPACN-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2CN(C(C)=O)C[C@@H]2C(C)C)cc1F
InChIInChI=1S/C16H23FN2O4S/c1-10(2)13-8-19(11(3)20)9-15(13)18-24(21,22)12-5-6-16(23-4)14(17)7-12/h5-7,10,13,15,18H,8-9H2,1-4H3/t13-,15+/m1/s1
InChIKeyZDCWWDRLGOXYRM-HIFRSBDPSA-N
MW358.44 g/mol
LogP1.62
Rot. Bonds5

About N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzenesulfonamide

N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 72876554) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID72876554
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC NameN-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2CN(C(C)=O)C[C@@H]2C(C)C)cc1F
InChIInChI=1S/C16H23FN2O4S/c1-10(2)13-8-19(11(3)20)9-15(13)18-24(21,22)12-5-6-16(23-4)14(17)7-12/h5-7,10,13,15,18H,8-9H2,1-4H3/t13-,15+/m1/s1
InChIKeyZDCWWDRLGOXYRM-HIFRSBDPSA-N
XLogP1.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzenesulfonamide (CID 72876554) is N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@H]2CN(C(C)=O)C[C@@H]2C(C)C)cc1F.
What is the InChIKey of N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is ZDCWWDRLGOXYRM-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H23FN2O4S/c1-10(2)13-8-19(11(3)20)9-15(13)18-24(21,22)12-5-6-16(23-4)14(17)7-12/h5-7,10,13,15,18H,8-9H2,1-4H3/t13-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzenesulfonamide?
N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 358.44 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 72876554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).