1-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonyl]pyrrolidine-3-carboxylic acid

C14H19FN2O6S2 — CID 122068604

IUPAC1-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonyl]pyrrolidine-3-carboxylic acid
SMILESCN(CCS(=O)(=O)N1CCC(C(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2O6S2/c1-16(25(22,23)13-4-2-12(15)3-5-13)8-9-24(20,21)17-7-6-11(10-17)14(18)19/h2-5,11H,6-10H2,1H3,(H,18,19)
InChIKeyMQQXBSMPLHSDNE-UHFFFAOYSA-N
MW394.45 g/mol
LogP0.18
Rot. Bonds7

About 1-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonyl]pyrrolidine-3-carboxylic acid

1-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonyl]pyrrolidine-3-carboxylic acid (PubChem CID 122068604) has the molecular formula C14H19FN2O6S2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonyl]pyrrolidine-3-carboxylic acid
PubChem CID122068604
Molecular FormulaC14H19FN2O6S2
Molecular Weight394.45 g/mol
Exact Mass394.07
IUPAC Name1-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonyl]pyrrolidine-3-carboxylic acid
SMILESCN(CCS(=O)(=O)N1CCC(C(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2O6S2/c1-16(25(22,23)13-4-2-12(15)3-5-13)8-9-24(20,21)17-7-6-11(10-17)14(18)19/h2-5,11H,6-10H2,1H3,(H,18,19)
InChIKeyMQQXBSMPLHSDNE-UHFFFAOYSA-N
XLogP0.18
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
4-fluoro-N-methyl-N-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]sulfonylethyl]benzenesulfonamide
CID 47015287
1-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 119354063
1-pentylsulfonylpyrrolidine-3-carboxylic acid
CID 122068573
(3R)-1-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]piperidine-3-carboxamide
CID 9406370
N-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 119373543
N,N-diethyl-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1090954
1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63032884
1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 63030803
3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid
CID 120613630
N-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 78781141
N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
CID 119466785

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonyl]pyrrolidine-3-carboxylic acid (CID 122068604) is 1-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonyl]pyrrolidine-3-carboxylic acid is CN(CCS(=O)(=O)N1CCC(C(=O)O)C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MQQXBSMPLHSDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O6S2/c1-16(25(22,23)13-4-2-12(15)3-5-13)8-9-24(20,21)17-7-6-11(10-17)14(18)19/h2-5,11H,6-10H2,1H3,(H,18,19).
What are the key properties of 1-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonyl]pyrrolidine-3-carboxylic acid?
1-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 394.45 g/mol, XLogP of 0.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122068604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).