1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea

C20H25Cl2N3O4S — CID 129316070

IUPAC1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CC(N3CCCC3)C2)c1O)N[C@@H]1CCC=C1Cl
InChIInChI=1S/C20H25Cl2N3O4S/c21-14-4-3-5-16(14)23-20(27)24-17-7-6-15(22)19(18(17)26)30(28,29)13-10-12(11-13)25-8-1-2-9-25/h4,6-7,12-13,16,26H,1-3,5,8-11H2,(H2,23,24,27)/t12?,13?,16-/m1/s1
InChIKeyYZRJUQNDFMWNIA-SEEARECTSA-N
MW474.41 g/mol
LogP3.85
Rot. Bonds5

About 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea

1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea (PubChem CID 129316070) has the molecular formula C20H25Cl2N3O4S and a molecular weight of 474.41 g/mol. Its IUPAC name is 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea.

Molecular Properties

Compound Name1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea
PubChem CID129316070
Molecular FormulaC20H25Cl2N3O4S
Molecular Weight474.41 g/mol
Exact Mass473.09
IUPAC Name1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CC(N3CCCC3)C2)c1O)N[C@@H]1CCC=C1Cl
InChIInChI=1S/C20H25Cl2N3O4S/c21-14-4-3-5-16(14)23-20(27)24-17-7-6-15(22)19(18(17)26)30(28,29)13-10-12(11-13)25-8-1-2-9-25/h4,6-7,12-13,16,26H,1-3,5,8-11H2,(H2,23,24,27)/t12?,13?,16-/m1/s1
InChIKeyYZRJUQNDFMWNIA-SEEARECTSA-N
XLogP3.85
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea?
The IUPAC name of 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea (CID 129316070) is 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea.
What is the SMILES notation for 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea?
The canonical SMILES for 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CC(N3CCCC3)C2)c1O)N[C@@H]1CCC=C1Cl.
What is the InChIKey of 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea?
The InChIKey is YZRJUQNDFMWNIA-SEEARECTSA-N. The full InChI is InChI=1S/C20H25Cl2N3O4S/c21-14-4-3-5-16(14)23-20(27)24-17-7-6-15(22)19(18(17)26)30(28,29)13-10-12(11-13)25-8-1-2-9-25/h4,6-7,12-13,16,26H,1-3,5,8-11H2,(H2,23,24,27)/t12?,13?,16-/m1/s1.
What are the key properties of 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea?
1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea has a molecular weight of 474.41 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea is sourced from PubChem (CID 129316070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).