3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid

C14H19NO5S — CID 81437169

IUPAC3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)CC(=O)NC(C)(C)C
InChIInChI=1S/C14H19NO5S/c1-9-10(13(17)18)6-5-7-11(9)21(19,20)8-12(16)15-14(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyCEGQFLOEANKIQS-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.38
Rot. Bonds4

About 3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid

3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid (PubChem CID 81437169) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
PubChem CID81437169
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)CC(=O)NC(C)(C)C
InChIInChI=1S/C14H19NO5S/c1-9-10(13(17)18)6-5-7-11(9)21(19,20)8-12(16)15-14(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyCEGQFLOEANKIQS-UHFFFAOYSA-N
XLogP1.38
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid?
The IUPAC name of 3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid (CID 81437169) is 3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid.
What is the SMILES notation for 3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid?
The canonical SMILES for 3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)CC(=O)NC(C)(C)C.
What is the InChIKey of 3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid?
The InChIKey is CEGQFLOEANKIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-9-10(13(17)18)6-5-7-11(9)21(19,20)8-12(16)15-14(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid?
3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid is sourced from PubChem (CID 81437169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).