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

C19H25ClN2O5S — CID 118554794

IUPAC1-[4-chloro-2-hydroxy-3-(4-methyloxan-4-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(C)CCOCC2)c1O
InChIInChI=1S/C19H25ClN2O5S/c1-12-4-3-5-14(12)21-18(24)22-15-7-6-13(20)17(16(15)23)28(25,26)19(2)8-10-27-11-9-19/h4,6-7,14,23H,3,5,8-11H2,1-2H3,(H2,21,22,24)/t14-/m1/s1
InChIKeyYSMSSNSFOBSYDY-CQSZACIVSA-N
MW428.94 g/mol
LogP3.62
Rot. Bonds4

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

1-[4-chloro-2-hydroxy-3-(4-methyloxan-4-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (PubChem CID 118554794) has the molecular formula C19H25ClN2O5S and a molecular weight of 428.94 g/mol. Its IUPAC name is 1-[4-chloro-2-hydroxy-3-(4-methyloxan-4-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-2-hydroxy-3-(4-methyloxan-4-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
PubChem CID118554794
Molecular FormulaC19H25ClN2O5S
Molecular Weight428.94 g/mol
Exact Mass428.12
IUPAC Name1-[4-chloro-2-hydroxy-3-(4-methyloxan-4-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(C)CCOCC2)c1O
InChIInChI=1S/C19H25ClN2O5S/c1-12-4-3-5-14(12)21-18(24)22-15-7-6-13(20)17(16(15)23)28(25,26)19(2)8-10-27-11-9-19/h4,6-7,14,23H,3,5,8-11H2,1-2H3,(H2,21,22,24)/t14-/m1/s1
InChIKeyYSMSSNSFOBSYDY-CQSZACIVSA-N
XLogP3.62
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 53.62
H-Bond Donors ≤ 53
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-(4-methyloxan-4-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[4-chloro-2-hydroxy-3-(4-methyloxan-4-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (CID 118554794) is 1-[4-chloro-2-hydroxy-3-(4-methyloxan-4-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[4-chloro-2-hydroxy-3-(4-methyloxan-4-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[4-chloro-2-hydroxy-3-(4-methyloxan-4-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(C)CCOCC2)c1O.
What is the InChIKey of 1-[4-chloro-2-hydroxy-3-(4-methyloxan-4-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The InChIKey is YSMSSNSFOBSYDY-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25ClN2O5S/c1-12-4-3-5-14(12)21-18(24)22-15-7-6-13(20)17(16(15)23)28(25,26)19(2)8-10-27-11-9-19/h4,6-7,14,23H,3,5,8-11H2,1-2H3,(H2,21,22,24)/t14-/m1/s1.
What are the key properties of 1-[4-chloro-2-hydroxy-3-(4-methyloxan-4-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
1-[4-chloro-2-hydroxy-3-(4-methyloxan-4-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea has a molecular weight of 428.94 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-hydroxy-3-(4-methyloxan-4-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is sourced from PubChem (CID 118554794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).