(2S)-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid

C9H8Cl2FNO5S — CID 103087572

IUPAC(2S)-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NS(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C9H8Cl2FNO5S/c10-4-1-2-6(7(11)8(4)12)19(17,18)13-5(3-14)9(15)16/h1-2,5,13-14H,3H2,(H,15,16)/t5-/m0/s1
InChIKeyASVQVVWLAUWWAC-YFKPBYRVSA-N
MW332.14 g/mol
LogP0.86
Rot. Bonds5

About (2S)-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid

(2S)-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid (PubChem CID 103087572) has the molecular formula C9H8Cl2FNO5S and a molecular weight of 332.14 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
PubChem CID103087572
Molecular FormulaC9H8Cl2FNO5S
Molecular Weight332.14 g/mol
Exact Mass330.95
IUPAC Name(2S)-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NS(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C9H8Cl2FNO5S/c10-4-1-2-6(7(11)8(4)12)19(17,18)13-5(3-14)9(15)16/h1-2,5,13-14H,3H2,(H,15,16)/t5-/m0/s1
InChIKeyASVQVVWLAUWWAC-YFKPBYRVSA-N
XLogP0.86
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-amino-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 103087667
2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]pent-4-ynoic acid
CID 103087832
(2R)-2-[(2-chlorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 28831674
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43091688
(2S)-4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 103215117
(2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxypropanoic acid
CID 80755920
N-[(2R)-1-aminopropan-2-yl]-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride
CID 120712872
(2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 61141715
N-(1-amino-3-methylbutan-2-yl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103089053
N-(1-bromobutan-2-yl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103089775
(2R)-2-[(2,4-dimethylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 28831660
(2R)-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 80751470

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid (CID 103087572) is (2S)-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid is O=C(O)[C@H](CO)NS(=O)(=O)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of (2S)-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid?
The InChIKey is ASVQVVWLAUWWAC-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H8Cl2FNO5S/c10-4-1-2-6(7(11)8(4)12)19(17,18)13-5(3-14)9(15)16/h1-2,5,13-14H,3H2,(H,15,16)/t5-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid?
(2S)-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid has a molecular weight of 332.14 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 103087572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).