3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid

C12H18N2O4S — CID 114806847

IUPAC3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid
SMILESCC(C)NS(=O)(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C12H18N2O4S/c1-9(2)13-19(17,18)14-11-5-3-4-10(8-11)6-7-12(15)16/h3-5,8-9,13-14H,6-7H2,1-2H3,(H,15,16)
InChIKeySGZLCVQQXPNNOJ-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.36
Rot. Bonds7

About 3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid

3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid (PubChem CID 114806847) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid
PubChem CID114806847
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid
SMILESCC(C)NS(=O)(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C12H18N2O4S/c1-9(2)13-19(17,18)14-11-5-3-4-10(8-11)6-7-12(15)16/h3-5,8-9,13-14H,6-7H2,1-2H3,(H,15,16)
InChIKeySGZLCVQQXPNNOJ-UHFFFAOYSA-N
XLogP1.36
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid?
The IUPAC name of 3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid (CID 114806847) is 3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid is CC(C)NS(=O)(=O)Nc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid?
The InChIKey is SGZLCVQQXPNNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-9(2)13-19(17,18)14-11-5-3-4-10(8-11)6-7-12(15)16/h3-5,8-9,13-14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid?
3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid is sourced from PubChem (CID 114806847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).