(3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

C14H17FN2O5S — CID 122103977

IUPAC(3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(=O)Nc1cc(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)ccc1F
InChIInChI=1S/C14H17FN2O5S/c1-8-6-17(7-11(8)14(19)20)23(21,22)10-3-4-12(15)13(5-10)16-9(2)18/h3-5,8,11H,6-7H2,1-2H3,(H,16,18)(H,19,20)/t8-,11-/m1/s1
InChIKeyDWOSOWYIVRJTFA-LDYMZIIASA-N
MW344.36 g/mol
LogP1.13
Rot. Bonds4

About (3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122103977) has the molecular formula C14H17FN2O5S and a molecular weight of 344.36 g/mol. Its IUPAC name is (3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122103977
Molecular FormulaC14H17FN2O5S
Molecular Weight344.36 g/mol
Exact Mass344.08
IUPAC Name(3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(=O)Nc1cc(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)ccc1F
InChIInChI=1S/C14H17FN2O5S/c1-8-6-17(7-11(8)14(19)20)23(21,22)10-3-4-12(15)13(5-10)16-9(2)18/h3-5,8,11H,6-7H2,1-2H3,(H,16,18)(H,19,20)/t8-,11-/m1/s1
InChIKeyDWOSOWYIVRJTFA-LDYMZIIASA-N
XLogP1.13
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(2,5-dihydropyrrol-1-ylsulfonyl)-2-fluorophenyl]acetamide
CID 126840764
(3S,4S)-1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103777
(3S,4S)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103714
5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid
CID 79188553
N-[2-fluoro-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 119978571
1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63720865
1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63721388
(3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104082
N-[5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]acetamide
CID 120719668
N-[5-(2-azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2-fluorophenyl]acetamide
CID 126826986
N-[5-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-2-fluorophenyl]acetamide;hydrochloride
CID 119987931
(3S,4S)-1-(2,3-difluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104080

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 122103977) is (3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is CC(=O)Nc1cc(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)ccc1F.
What is the InChIKey of (3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DWOSOWYIVRJTFA-LDYMZIIASA-N. The full InChI is InChI=1S/C14H17FN2O5S/c1-8-6-17(7-11(8)14(19)20)23(21,22)10-3-4-12(15)13(5-10)16-9(2)18/h3-5,8,11H,6-7H2,1-2H3,(H,16,18)(H,19,20)/t8-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 344.36 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).