(2S)-2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoic acid

C16H16ClNO6S2 — CID 992315

IUPAC(2S)-2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C16H16ClNO6S2/c1-10-3-6-14(25(21,22)13-7-4-12(17)5-8-13)9-15(10)26(23,24)18-11(2)16(19)20/h3-9,11,18H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyDDLWYJYOMDGBEN-NSHDSACASA-N
MW417.89 g/mol
LogP2.23
Rot. Bonds6

About (2S)-2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoic acid

(2S)-2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoic acid (PubChem CID 992315) has the molecular formula C16H16ClNO6S2 and a molecular weight of 417.89 g/mol. Its IUPAC name is (2S)-2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoic acid
PubChem CID992315
Molecular FormulaC16H16ClNO6S2
Molecular Weight417.89 g/mol
Exact Mass417.01
IUPAC Name(2S)-2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C16H16ClNO6S2/c1-10-3-6-14(25(21,22)13-7-4-12(17)5-8-13)9-15(10)26(23,24)18-11(2)16(19)20/h3-9,11,18H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyDDLWYJYOMDGBEN-NSHDSACASA-N
XLogP2.23
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoic acid (CID 992315) is (2S)-2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoic acid?
The InChIKey is DDLWYJYOMDGBEN-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClNO6S2/c1-10-3-6-14(25(21,22)13-7-4-12(17)5-8-13)9-15(10)26(23,24)18-11(2)16(19)20/h3-9,11,18H,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoic acid?
(2S)-2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoic acid has a molecular weight of 417.89 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 992315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).