1-[4-chloro-2-hydroxy-3-[(1R,3R)-3-hydroxycyclopentyl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea

C18H23ClN2O5S — CID 118540867

IUPAC1-[4-chloro-2-hydroxy-3-[(1R,3R)-3-hydroxycyclopentyl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@@H]2CC[C@@H](O)C2)c1O
InChIInChI=1S/C18H23ClN2O5S/c1-10-3-2-4-14(10)20-18(24)21-15-8-7-13(19)17(16(15)23)27(25,26)12-6-5-11(22)9-12/h3,7-8,11-12,14,22-23H,2,4-6,9H2,1H3,(H2,20,21,24)/t11-,12-,14-/m1/s1
InChIKeyHXDDUQAAJMWMPV-YRGRVCCFSA-N
MW414.91 g/mol
LogP2.96
Rot. Bonds4

About 1-[4-chloro-2-hydroxy-3-[(1R,3R)-3-hydroxycyclopentyl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea

1-[4-chloro-2-hydroxy-3-[(1R,3R)-3-hydroxycyclopentyl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (PubChem CID 118540867) has the molecular formula C18H23ClN2O5S and a molecular weight of 414.91 g/mol. Its IUPAC name is 1-[4-chloro-2-hydroxy-3-[(1R,3R)-3-hydroxycyclopentyl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-2-hydroxy-3-[(1R,3R)-3-hydroxycyclopentyl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
PubChem CID118540867
Molecular FormulaC18H23ClN2O5S
Molecular Weight414.91 g/mol
Exact Mass414.10
IUPAC Name1-[4-chloro-2-hydroxy-3-[(1R,3R)-3-hydroxycyclopentyl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@@H]2CC[C@@H](O)C2)c1O
InChIInChI=1S/C18H23ClN2O5S/c1-10-3-2-4-14(10)20-18(24)21-15-8-7-13(19)17(16(15)23)27(25,26)12-6-5-11(22)9-12/h3,7-8,11-12,14,22-23H,2,4-6,9H2,1H3,(H2,20,21,24)/t11-,12-,14-/m1/s1
InChIKeyHXDDUQAAJMWMPV-YRGRVCCFSA-N
XLogP2.96
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-hydroxy-3-[(1R,3R)-3-hydroxycyclopentyl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[4-chloro-2-hydroxy-3-[(1R,3R)-3-hydroxycyclopentyl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (CID 118540867) is 1-[4-chloro-2-hydroxy-3-[(1R,3R)-3-hydroxycyclopentyl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[4-chloro-2-hydroxy-3-[(1R,3R)-3-hydroxycyclopentyl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[4-chloro-2-hydroxy-3-[(1R,3R)-3-hydroxycyclopentyl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@@H]2CC[C@@H](O)C2)c1O.
What is the InChIKey of 1-[4-chloro-2-hydroxy-3-[(1R,3R)-3-hydroxycyclopentyl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The InChIKey is HXDDUQAAJMWMPV-YRGRVCCFSA-N. The full InChI is InChI=1S/C18H23ClN2O5S/c1-10-3-2-4-14(10)20-18(24)21-15-8-7-13(19)17(16(15)23)27(25,26)12-6-5-11(22)9-12/h3,7-8,11-12,14,22-23H,2,4-6,9H2,1H3,(H2,20,21,24)/t11-,12-,14-/m1/s1.
What are the key properties of 1-[4-chloro-2-hydroxy-3-[(1R,3R)-3-hydroxycyclopentyl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
1-[4-chloro-2-hydroxy-3-[(1R,3R)-3-hydroxycyclopentyl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea has a molecular weight of 414.91 g/mol, XLogP of 2.96, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-hydroxy-3-[(1R,3R)-3-hydroxycyclopentyl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is sourced from PubChem (CID 118540867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).