2-[1-[[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]methyl]cyclobutyl]acetic acid

C12H16BrNO4S2 — CID 81165466

IUPAC2-[1-[[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]methyl]cyclobutyl]acetic acid
SMILESCc1sc(Br)cc1S(=O)(=O)NCC1(CC(=O)O)CCC1
InChIInChI=1S/C12H16BrNO4S2/c1-8-9(5-10(13)19-8)20(17,18)14-7-12(3-2-4-12)6-11(15)16/h5,14H,2-4,6-7H2,1H3,(H,15,16)
InChIKeyPNWYVLGASAOQTE-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.74
Rot. Bonds6

About 2-[1-[[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]methyl]cyclobutyl]acetic acid

2-[1-[[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]methyl]cyclobutyl]acetic acid (PubChem CID 81165466) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 2-[1-[[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]methyl]cyclobutyl]acetic acid
PubChem CID81165466
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC Name2-[1-[[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]methyl]cyclobutyl]acetic acid
SMILESCc1sc(Br)cc1S(=O)(=O)NCC1(CC(=O)O)CCC1
InChIInChI=1S/C12H16BrNO4S2/c1-8-9(5-10(13)19-8)20(17,18)14-7-12(3-2-4-12)6-11(15)16/h5,14H,2-4,6-7H2,1H3,(H,15,16)
InChIKeyPNWYVLGASAOQTE-UHFFFAOYSA-N
XLogP2.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]methyl]cyclobutyl]acetic acid (CID 81165466) is 2-[1-[[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]methyl]cyclobutyl]acetic acid is Cc1sc(Br)cc1S(=O)(=O)NCC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-[[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]methyl]cyclobutyl]acetic acid?
The InChIKey is PNWYVLGASAOQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c1-8-9(5-10(13)19-8)20(17,18)14-7-12(3-2-4-12)6-11(15)16/h5,14H,2-4,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[1-[[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]methyl]cyclobutyl]acetic acid?
2-[1-[[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]methyl]cyclobutyl]acetic acid has a molecular weight of 382.30 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81165466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).