1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopentane-1-carboxylic acid

C18H24BrNO6S — CID 18673741

IUPAC1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopentane-1-carboxylic acid
SMILESCc1cc(C2CCN(S(=O)(=O)C3(C(=O)O)CC(O)C(O)C3)CC2)ccc1Br
InChIInChI=1S/C18H24BrNO6S/c1-11-8-13(2-3-14(11)19)12-4-6-20(7-5-12)27(25,26)18(17(23)24)9-15(21)16(22)10-18/h2-3,8,12,15-16,21-22H,4-7,9-10H2,1H3,(H,23,24)
InChIKeyNUDZWSFXWAYNAQ-UHFFFAOYSA-N
MW462.36 g/mol
LogP1.61
Rot. Bonds4

About 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopentane-1-carboxylic acid

1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopentane-1-carboxylic acid (PubChem CID 18673741) has the molecular formula C18H24BrNO6S and a molecular weight of 462.36 g/mol. Its IUPAC name is 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopentane-1-carboxylic acid
PubChem CID18673741
Molecular FormulaC18H24BrNO6S
Molecular Weight462.36 g/mol
Exact Mass461.05
IUPAC Name1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopentane-1-carboxylic acid
SMILESCc1cc(C2CCN(S(=O)(=O)C3(C(=O)O)CC(O)C(O)C3)CC2)ccc1Br
InChIInChI=1S/C18H24BrNO6S/c1-11-8-13(2-3-14(11)19)12-4-6-20(7-5-12)27(25,26)18(17(23)24)9-15(21)16(22)10-18/h2-3,8,12,15-16,21-22H,4-7,9-10H2,1H3,(H,23,24)
InChIKeyNUDZWSFXWAYNAQ-UHFFFAOYSA-N
XLogP1.61
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopentane-1-carboxylic acid?
The IUPAC name of 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopentane-1-carboxylic acid (CID 18673741) is 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopentane-1-carboxylic acid is Cc1cc(C2CCN(S(=O)(=O)C3(C(=O)O)CC(O)C(O)C3)CC2)ccc1Br.
What is the InChIKey of 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopentane-1-carboxylic acid?
The InChIKey is NUDZWSFXWAYNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO6S/c1-11-8-13(2-3-14(11)19)12-4-6-20(7-5-12)27(25,26)18(17(23)24)9-15(21)16(22)10-18/h2-3,8,12,15-16,21-22H,4-7,9-10H2,1H3,(H,23,24).
What are the key properties of 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopentane-1-carboxylic acid?
1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopentane-1-carboxylic acid has a molecular weight of 462.36 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 18673741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).