1,3-dichloropropan-2-one;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid

C19H21Cl2NO5S — CID 23616842

IUPAC1,3-dichloropropan-2-one;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.O=C(CCl)CCl
InChIInChI=1S/C16H17NO4S.C3H4Cl2O/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13;4-1-3(6)2-5/h2-10,15,17H,11H2,1H3,(H,18,19);1-2H2/t15-;/m0./s1
InChIKeyMXXVXUKTFUBSKJ-RSAXXLAASA-N
MW446.35 g/mol
LogP3.00
Rot. Bonds8

About 1,3-dichloropropan-2-one;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid

1,3-dichloropropan-2-one;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 23616842) has the molecular formula C19H21Cl2NO5S and a molecular weight of 446.35 g/mol. Its IUPAC name is 1,3-dichloropropan-2-one;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name1,3-dichloropropan-2-one;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID23616842
Molecular FormulaC19H21Cl2NO5S
Molecular Weight446.35 g/mol
Exact Mass445.05
IUPAC Name1,3-dichloropropan-2-one;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.O=C(CCl)CCl
InChIInChI=1S/C16H17NO4S.C3H4Cl2O/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13;4-1-3(6)2-5/h2-10,15,17H,11H2,1H3,(H,18,19);1-2H2/t15-;/m0./s1
InChIKeyMXXVXUKTFUBSKJ-RSAXXLAASA-N
XLogP3.00
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloropropan-2-one;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 1,3-dichloropropan-2-one;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid (CID 23616842) is 1,3-dichloropropan-2-one;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 1,3-dichloropropan-2-one;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 1,3-dichloropropan-2-one;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.O=C(CCl)CCl.
What is the InChIKey of 1,3-dichloropropan-2-one;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is MXXVXUKTFUBSKJ-RSAXXLAASA-N. The full InChI is InChI=1S/C16H17NO4S.C3H4Cl2O/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13;4-1-3(6)2-5/h2-10,15,17H,11H2,1H3,(H,18,19);1-2H2/t15-;/m0./s1.
What are the key properties of 1,3-dichloropropan-2-one;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
1,3-dichloropropan-2-one;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 446.35 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloropropan-2-one;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 23616842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).