(3S,4S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid

C11H13ClN2O4S — CID 122104031

IUPAC(3S,4S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2cncc(Cl)c2)C[C@H]1C(=O)O
InChIInChI=1S/C11H13ClN2O4S/c1-7-5-14(6-10(7)11(15)16)19(17,18)9-2-8(12)3-13-4-9/h2-4,7,10H,5-6H2,1H3,(H,15,16)/t7-,10-/m1/s1
InChIKeyNBXRZYKKSHMJEK-GMSGAONNSA-N
MW304.75 g/mol
LogP1.08
Rot. Bonds3

About (3S,4S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122104031) has the molecular formula C11H13ClN2O4S and a molecular weight of 304.75 g/mol. Its IUPAC name is (3S,4S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122104031
Molecular FormulaC11H13ClN2O4S
Molecular Weight304.75 g/mol
Exact Mass304.03
IUPAC Name(3S,4S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2cncc(Cl)c2)C[C@H]1C(=O)O
InChIInChI=1S/C11H13ClN2O4S/c1-7-5-14(6-10(7)11(15)16)19(17,18)9-2-8(12)3-13-4-9/h2-4,7,10H,5-6H2,1H3,(H,15,16)/t7-,10-/m1/s1
InChIKeyNBXRZYKKSHMJEK-GMSGAONNSA-N
XLogP1.08
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103714
1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63720865
(3aS,6aR)-2-[(5-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679318
(3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103977
(3S,4R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766635
2-[(3S)-1-[(5-chloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]ethanol
CID 97326823
2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79188651
(3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122103834
4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-3-carboxylic acid
CID 63721561
(3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103888
1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63721388
(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104156

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122104031) is (3S,4S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(S(=O)(=O)c2cncc(Cl)c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NBXRZYKKSHMJEK-GMSGAONNSA-N. The full InChI is InChI=1S/C11H13ClN2O4S/c1-7-5-14(6-10(7)11(15)16)19(17,18)9-2-8(12)3-13-4-9/h2-4,7,10H,5-6H2,1H3,(H,15,16)/t7-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 304.75 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122104031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).