[7-bromo-4-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-3-yl]methyl-(2-hydroxyethyl)carbamic acid

C19H19BrFNO6S — CID 122669092

IUPAC[7-bromo-4-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-3-yl]methyl-(2-hydroxyethyl)carbamic acid
SMILESO=C(O)N(CCO)CC1COc2cc(Br)ccc2C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H19BrFNO6S/c20-13-1-6-16-17(9-13)28-11-12(10-22(7-8-23)19(24)25)18(16)29(26,27)15-4-2-14(21)3-5-15/h1-6,9,12,18,23H,7-8,10-11H2,(H,24,25)
InChIKeyDFGGJAAHULUGIY-UHFFFAOYSA-N
MW488.33 g/mol
LogP3.08
Rot. Bonds6

About [7-bromo-4-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-3-yl]methyl-(2-hydroxyethyl)carbamic acid

[7-bromo-4-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-3-yl]methyl-(2-hydroxyethyl)carbamic acid (PubChem CID 122669092) has the molecular formula C19H19BrFNO6S and a molecular weight of 488.33 g/mol. Its IUPAC name is [7-bromo-4-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-3-yl]methyl-(2-hydroxyethyl)carbamic acid.

Molecular Properties

Compound Name[7-bromo-4-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-3-yl]methyl-(2-hydroxyethyl)carbamic acid
PubChem CID122669092
Molecular FormulaC19H19BrFNO6S
Molecular Weight488.33 g/mol
Exact Mass487.01
IUPAC Name[7-bromo-4-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-3-yl]methyl-(2-hydroxyethyl)carbamic acid
SMILESO=C(O)N(CCO)CC1COc2cc(Br)ccc2C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H19BrFNO6S/c20-13-1-6-16-17(9-13)28-11-12(10-22(7-8-23)19(24)25)18(16)29(26,27)15-4-2-14(21)3-5-15/h1-6,9,12,18,23H,7-8,10-11H2,(H,24,25)
InChIKeyDFGGJAAHULUGIY-UHFFFAOYSA-N
XLogP3.08
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-bromo-4-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-3-yl]methyl-(2-hydroxyethyl)carbamic acid?
The IUPAC name of [7-bromo-4-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-3-yl]methyl-(2-hydroxyethyl)carbamic acid (CID 122669092) is [7-bromo-4-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-3-yl]methyl-(2-hydroxyethyl)carbamic acid.
What is the SMILES notation for [7-bromo-4-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-3-yl]methyl-(2-hydroxyethyl)carbamic acid?
The canonical SMILES for [7-bromo-4-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-3-yl]methyl-(2-hydroxyethyl)carbamic acid is O=C(O)N(CCO)CC1COc2cc(Br)ccc2C1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [7-bromo-4-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-3-yl]methyl-(2-hydroxyethyl)carbamic acid?
The InChIKey is DFGGJAAHULUGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO6S/c20-13-1-6-16-17(9-13)28-11-12(10-22(7-8-23)19(24)25)18(16)29(26,27)15-4-2-14(21)3-5-15/h1-6,9,12,18,23H,7-8,10-11H2,(H,24,25).
What are the key properties of [7-bromo-4-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-3-yl]methyl-(2-hydroxyethyl)carbamic acid?
[7-bromo-4-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-3-yl]methyl-(2-hydroxyethyl)carbamic acid has a molecular weight of 488.33 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-bromo-4-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-3-yl]methyl-(2-hydroxyethyl)carbamic acid is sourced from PubChem (CID 122669092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).