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

C17H21ClN2O5S — CID 144967279

IUPAC1-[4-chloro-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CC(O)C2)c1O
InChIInChI=1S/C17H21ClN2O5S/c1-9-3-2-4-13(9)19-17(23)20-14-6-5-12(18)16(15(14)22)26(24,25)11-7-10(21)8-11/h3,5-6,10-11,13,21-22H,2,4,7-8H2,1H3,(H2,19,20,23)/t10?,11?,13-/m1/s1
InChIKeyUNLNRDWNLPZZRP-GCZXYKMCSA-N
MW400.88 g/mol
LogP2.57
Rot. Bonds4

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

1-[4-chloro-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (PubChem CID 144967279) has the molecular formula C17H21ClN2O5S and a molecular weight of 400.88 g/mol. Its IUPAC name is 1-[4-chloro-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
PubChem CID144967279
Molecular FormulaC17H21ClN2O5S
Molecular Weight400.88 g/mol
Exact Mass400.09
IUPAC Name1-[4-chloro-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CC(O)C2)c1O
InChIInChI=1S/C17H21ClN2O5S/c1-9-3-2-4-13(9)19-17(23)20-14-6-5-12(18)16(15(14)22)26(24,25)11-7-10(21)8-11/h3,5-6,10-11,13,21-22H,2,4,7-8H2,1H3,(H2,19,20,23)/t10?,11?,13-/m1/s1
InChIKeyUNLNRDWNLPZZRP-GCZXYKMCSA-N
XLogP2.57
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 52.57
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-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[4-chloro-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (CID 144967279) is 1-[4-chloro-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[4-chloro-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[4-chloro-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CC(O)C2)c1O.
What is the InChIKey of 1-[4-chloro-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The InChIKey is UNLNRDWNLPZZRP-GCZXYKMCSA-N. The full InChI is InChI=1S/C17H21ClN2O5S/c1-9-3-2-4-13(9)19-17(23)20-14-6-5-12(18)16(15(14)22)26(24,25)11-7-10(21)8-11/h3,5-6,10-11,13,21-22H,2,4,7-8H2,1H3,(H2,19,20,23)/t10?,11?,13-/m1/s1.
What are the key properties of 1-[4-chloro-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
1-[4-chloro-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea has a molecular weight of 400.88 g/mol, XLogP of 2.57, 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-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is sourced from PubChem (CID 144967279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).