2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid

C14H16BrNO4S — CID 91257221

IUPAC2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
SMILESCc1cc(C2=CCN(S(=O)(=O)CC(=O)O)CC2)ccc1Br
InChIInChI=1S/C14H16BrNO4S/c1-10-8-12(2-3-13(10)15)11-4-6-16(7-5-11)21(19,20)9-14(17)18/h2-4,8H,5-7,9H2,1H3,(H,17,18)
InChIKeyREGWRERWTRPGTN-UHFFFAOYSA-N
MW374.26 g/mol
LogP2.26
Rot. Bonds4

About 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid

2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid (PubChem CID 91257221) has the molecular formula C14H16BrNO4S and a molecular weight of 374.26 g/mol. Its IUPAC name is 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
PubChem CID91257221
Molecular FormulaC14H16BrNO4S
Molecular Weight374.26 g/mol
Exact Mass373.00
IUPAC Name2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
SMILESCc1cc(C2=CCN(S(=O)(=O)CC(=O)O)CC2)ccc1Br
InChIInChI=1S/C14H16BrNO4S/c1-10-8-12(2-3-13(10)15)11-4-6-16(7-5-11)21(19,20)9-14(17)18/h2-4,8H,5-7,9H2,1H3,(H,17,18)
InChIKeyREGWRERWTRPGTN-UHFFFAOYSA-N
XLogP2.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid?
The IUPAC name of 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid (CID 91257221) is 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid?
The canonical SMILES for 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid is Cc1cc(C2=CCN(S(=O)(=O)CC(=O)O)CC2)ccc1Br.
What is the InChIKey of 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid?
The InChIKey is REGWRERWTRPGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4S/c1-10-8-12(2-3-13(10)15)11-4-6-16(7-5-11)21(19,20)9-14(17)18/h2-4,8H,5-7,9H2,1H3,(H,17,18).
What are the key properties of 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid?
2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid has a molecular weight of 374.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid is sourced from PubChem (CID 91257221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).