2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid

C17H18ClNO5S — CID 2958979

IUPAC2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1)C(=O)O
InChIInChI=1S/C17H18ClNO5S/c1-11(2)16(17(20)21)19-25(22,23)13-9-7-12(8-10-13)24-15-6-4-3-5-14(15)18/h3-11,16,19H,1-2H3,(H,20,21)
InChIKeyCLUCIOWWTLBRMT-UHFFFAOYSA-N
MW383.85 g/mol
LogP3.52
Rot. Bonds7

About 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid

2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 2958979) has the molecular formula C17H18ClNO5S and a molecular weight of 383.85 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID2958979
Molecular FormulaC17H18ClNO5S
Molecular Weight383.85 g/mol
Exact Mass383.06
IUPAC Name2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1)C(=O)O
InChIInChI=1S/C17H18ClNO5S/c1-11(2)16(17(20)21)19-25(22,23)13-9-7-12(8-10-13)24-15-6-4-3-5-14(15)18/h3-11,16,19H,1-2H3,(H,20,21)
InChIKeyCLUCIOWWTLBRMT-UHFFFAOYSA-N
XLogP3.52
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid (CID 2958979) is 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)C(NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is CLUCIOWWTLBRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO5S/c1-11(2)16(17(20)21)19-25(22,23)13-9-7-12(8-10-13)24-15-6-4-3-5-14(15)18/h3-11,16,19H,1-2H3,(H,20,21).
What are the key properties of 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid?
2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 383.85 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 2958979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).