6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic acid;hydrochloride

C15H16ClFN2O4S — CID 126623819

IUPAC6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic acid;hydrochloride
SMILESCl.O=C(Nc1ccc2c(S(=O)(=O)O)cccc2c1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C15H15FN2O4S.ClH/c16-10-7-13(17-8-10)15(19)18-11-4-5-12-9(6-11)2-1-3-14(12)23(20,21)22;/h1-6,10,13,17H,7-8H2,(H,18,19)(H,20,21,22);1H/t10-,13+;/m1./s1
InChIKeyLLQQWARIPKWGOE-HTKOBJQYSA-N
MW374.82 g/mol
LogP2.15
Rot. Bonds3

About 6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic acid;hydrochloride

6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic acid;hydrochloride (PubChem CID 126623819) has the molecular formula C15H16ClFN2O4S and a molecular weight of 374.82 g/mol. Its IUPAC name is 6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic acid;hydrochloride
PubChem CID126623819
Molecular FormulaC15H16ClFN2O4S
Molecular Weight374.82 g/mol
Exact Mass374.05
IUPAC Name6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic acid;hydrochloride
SMILESCl.O=C(Nc1ccc2c(S(=O)(=O)O)cccc2c1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C15H15FN2O4S.ClH/c16-10-7-13(17-8-10)15(19)18-11-4-5-12-9(6-11)2-1-3-14(12)23(20,21)22;/h1-6,10,13,17H,7-8H2,(H,18,19)(H,20,21,22);1H/t10-,13+;/m1./s1
InChIKeyLLQQWARIPKWGOE-HTKOBJQYSA-N
XLogP2.15
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Iaedans
CID 91621
5-((2-(Acetylamino)ethyl)amino)-1-naphthalenesulfonic acid
CID 121834
1-{2-[2-(5-Dimethylamino-naphthalene-1-sulfonylamino)-propionylamino]-propionyl}-pyrrolidine-2-carboxylic acid (3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-amide
CID 9917430
N-allyl-2-(1,1-dioxido-2H-naphtho[1,8-cd]isothiazol-2-yl)propanamide
CID 6484066
(2S)-N-(3,5-dimethylphenyl)-1-naphthalen-1-ylsulfonylpyrrolidine-2-carboxamide
CID 91970932
1-(4-fluorophenyl)sulfonyl-N-naphthalen-1-ylpyrrolidine-2-carboxamide
CID 43814275
Dan-Pro-NH2.TFA
CID 156015659
Mdl 27324
CID 129938
5-[2-[(2-Sulfanylacetyl)amino]ethylamino]naphthalene-1-sulfonic acid
CID 53814555
Leucyl-alanyl-dansylethylenediamine
CID 135068
5-[2-[Acetyl(iodo)amino]ethylamino]naphthalene-1-sulfonic acid
CID 18424904
2-[2-[(2-Iodoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid
CID 54078373

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic acid;hydrochloride?
The IUPAC name of 6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic acid;hydrochloride (CID 126623819) is 6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic acid;hydrochloride.
What is the SMILES notation for 6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic acid;hydrochloride?
The canonical SMILES for 6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic acid;hydrochloride is Cl.O=C(Nc1ccc2c(S(=O)(=O)O)cccc2c1)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of 6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic acid;hydrochloride?
The InChIKey is LLQQWARIPKWGOE-HTKOBJQYSA-N. The full InChI is InChI=1S/C15H15FN2O4S.ClH/c16-10-7-13(17-8-10)15(19)18-11-4-5-12-9(6-11)2-1-3-14(12)23(20,21)22;/h1-6,10,13,17H,7-8H2,(H,18,19)(H,20,21,22);1H/t10-,13+;/m1./s1.
What are the key properties of 6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic acid;hydrochloride?
6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic acid;hydrochloride has a molecular weight of 374.82 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic acid;hydrochloride is sourced from PubChem (CID 126623819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).