4-[2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]ethyl]heptanoic acid

C13H22N2O4S2 — CID 103414262

IUPAC4-[2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]ethyl]heptanoic acid
SMILESCCCC(CCNS(=O)(=O)c1cnc(C)s1)CCC(=O)O
InChIInChI=1S/C13H22N2O4S2/c1-3-4-11(5-6-12(16)17)7-8-15-21(18,19)13-9-14-10(2)20-13/h9,11,15H,3-8H2,1-2H3,(H,16,17)
InChIKeyNGOCVHBDKYSNQM-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.40
Rot. Bonds10

About 4-[2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]ethyl]heptanoic acid

4-[2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]ethyl]heptanoic acid (PubChem CID 103414262) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-[2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]ethyl]heptanoic acid.

Molecular Properties

Compound Name4-[2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]ethyl]heptanoic acid
PubChem CID103414262
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC Name4-[2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]ethyl]heptanoic acid
SMILESCCCC(CCNS(=O)(=O)c1cnc(C)s1)CCC(=O)O
InChIInChI=1S/C13H22N2O4S2/c1-3-4-11(5-6-12(16)17)7-8-15-21(18,19)13-9-14-10(2)20-13/h9,11,15H,3-8H2,1-2H3,(H,16,17)
InChIKeyNGOCVHBDKYSNQM-UHFFFAOYSA-N
XLogP2.40
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]ethyl]heptanoic acid?
The IUPAC name of 4-[2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]ethyl]heptanoic acid (CID 103414262) is 4-[2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]ethyl]heptanoic acid.
What is the SMILES notation for 4-[2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]ethyl]heptanoic acid?
The canonical SMILES for 4-[2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]ethyl]heptanoic acid is CCCC(CCNS(=O)(=O)c1cnc(C)s1)CCC(=O)O.
What is the InChIKey of 4-[2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]ethyl]heptanoic acid?
The InChIKey is NGOCVHBDKYSNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-3-4-11(5-6-12(16)17)7-8-15-21(18,19)13-9-14-10(2)20-13/h9,11,15H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 4-[2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]ethyl]heptanoic acid?
4-[2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]ethyl]heptanoic acid has a molecular weight of 334.46 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]ethyl]heptanoic acid is sourced from PubChem (CID 103414262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).