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

C21H28ClN3O4S — CID 118540482

IUPAC1-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CC(N3CCCC3)C2)c1O
InChIInChI=1S/C21H28ClN3O4S/c1-13-5-4-6-17(13)23-21(27)24-18-8-7-16(22)20(19(18)26)30(28,29)15-11-14(12-15)25-9-2-3-10-25/h5,7-8,14-15,17,26H,2-4,6,9-12H2,1H3,(H2,23,24,27)/t14?,15?,17-/m1/s1
InChIKeyWBYPYLOMGPXCEJ-VMBOVVBDSA-N
MW453.99 g/mol
LogP3.68
Rot. Bonds5

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

1-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (PubChem CID 118540482) has the molecular formula C21H28ClN3O4S and a molecular weight of 453.99 g/mol. Its IUPAC name is 1-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
PubChem CID118540482
Molecular FormulaC21H28ClN3O4S
Molecular Weight453.99 g/mol
Exact Mass453.15
IUPAC Name1-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CC(N3CCCC3)C2)c1O
InChIInChI=1S/C21H28ClN3O4S/c1-13-5-4-6-17(13)23-21(27)24-18-8-7-16(22)20(19(18)26)30(28,29)15-11-14(12-15)25-9-2-3-10-25/h5,7-8,14-15,17,26H,2-4,6,9-12H2,1H3,(H2,23,24,27)/t14?,15?,17-/m1/s1
InChIKeyWBYPYLOMGPXCEJ-VMBOVVBDSA-N
XLogP3.68
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.99
LogP ≤ 53.68
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-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (CID 118540482) is 1-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CC(N3CCCC3)C2)c1O.
What is the InChIKey of 1-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The InChIKey is WBYPYLOMGPXCEJ-VMBOVVBDSA-N. The full InChI is InChI=1S/C21H28ClN3O4S/c1-13-5-4-6-17(13)23-21(27)24-18-8-7-16(22)20(19(18)26)30(28,29)15-11-14(12-15)25-9-2-3-10-25/h5,7-8,14-15,17,26H,2-4,6,9-12H2,1H3,(H2,23,24,27)/t14?,15?,17-/m1/s1.
What are the key properties of 1-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
1-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea has a molecular weight of 453.99 g/mol, XLogP of 3.68, 5 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-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is sourced from PubChem (CID 118540482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).