3,3-dimethyl-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]butanoic acid

C17H21NO4S2 — CID 142978642

IUPAC3,3-dimethyl-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]butanoic acid
SMILESCc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C(C)(C)C)s2)cc1
InChIInChI=1S/C17H21NO4S2/c1-11-5-7-12(8-6-11)13-9-10-14(23-13)24(21,22)18-15(16(19)20)17(2,3)4/h5-10,15,18H,1-4H3,(H,19,20)
InChIKeyWQYFGSLRTRUDHH-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.50
Rot. Bonds5

About 3,3-dimethyl-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]butanoic acid

3,3-dimethyl-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]butanoic acid (PubChem CID 142978642) has the molecular formula C17H21NO4S2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3,3-dimethyl-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]butanoic acid
PubChem CID142978642
Molecular FormulaC17H21NO4S2
Molecular Weight367.49 g/mol
Exact Mass367.09
IUPAC Name3,3-dimethyl-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]butanoic acid
SMILESCc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C(C)(C)C)s2)cc1
InChIInChI=1S/C17H21NO4S2/c1-11-5-7-12(8-6-11)13-9-10-14(23-13)24(21,22)18-15(16(19)20)17(2,3)4/h5-10,15,18H,1-4H3,(H,19,20)
InChIKeyWQYFGSLRTRUDHH-UHFFFAOYSA-N
XLogP3.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]butanoic acid (CID 142978642) is 3,3-dimethyl-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]butanoic acid is Cc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C(C)(C)C)s2)cc1.
What is the InChIKey of 3,3-dimethyl-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]butanoic acid?
The InChIKey is WQYFGSLRTRUDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S2/c1-11-5-7-12(8-6-11)13-9-10-14(23-13)24(21,22)18-15(16(19)20)17(2,3)4/h5-10,15,18H,1-4H3,(H,19,20).
What are the key properties of 3,3-dimethyl-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]butanoic acid?
3,3-dimethyl-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]butanoic acid has a molecular weight of 367.49 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 142978642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).