1-[4-chloro-3-(3-fluoroazetidin-1-yl)sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)propan-2-one

C18H21ClFNO4S — CID 160940867

IUPAC1-[4-chloro-3-(3-fluoroazetidin-1-yl)sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)propan-2-one
SMILESCC1=CCCC1CC(=O)Cc1ccc(Cl)c(S(=O)(=O)N2CC(F)C2)c1O
InChIInChI=1S/C18H21ClFNO4S/c1-11-3-2-4-12(11)7-15(22)8-13-5-6-16(19)18(17(13)23)26(24,25)21-9-14(20)10-21/h3,5-6,12,14,23H,2,4,7-10H2,1H3
InChIKeySUMLPNHALRQQGB-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.25
Rot. Bonds6

About 1-[4-chloro-3-(3-fluoroazetidin-1-yl)sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)propan-2-one

1-[4-chloro-3-(3-fluoroazetidin-1-yl)sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)propan-2-one (PubChem CID 160940867) has the molecular formula C18H21ClFNO4S and a molecular weight of 401.89 g/mol. Its IUPAC name is 1-[4-chloro-3-(3-fluoroazetidin-1-yl)sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-chloro-3-(3-fluoroazetidin-1-yl)sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)propan-2-one
PubChem CID160940867
Molecular FormulaC18H21ClFNO4S
Molecular Weight401.89 g/mol
Exact Mass401.09
IUPAC Name1-[4-chloro-3-(3-fluoroazetidin-1-yl)sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)propan-2-one
SMILESCC1=CCCC1CC(=O)Cc1ccc(Cl)c(S(=O)(=O)N2CC(F)C2)c1O
InChIInChI=1S/C18H21ClFNO4S/c1-11-3-2-4-12(11)7-15(22)8-13-5-6-16(19)18(17(13)23)26(24,25)21-9-14(20)10-21/h3,5-6,12,14,23H,2,4,7-10H2,1H3
InChIKeySUMLPNHALRQQGB-UHFFFAOYSA-N
XLogP3.25
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-chloro-3-(3-fluoroazetidin-1-yl)sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(3-fluoroazetidin-1-yl)sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)propan-2-one?
The IUPAC name of 1-[4-chloro-3-(3-fluoroazetidin-1-yl)sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)propan-2-one (CID 160940867) is 1-[4-chloro-3-(3-fluoroazetidin-1-yl)sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)propan-2-one.
What is the SMILES notation for 1-[4-chloro-3-(3-fluoroazetidin-1-yl)sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)propan-2-one?
The canonical SMILES for 1-[4-chloro-3-(3-fluoroazetidin-1-yl)sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)propan-2-one is CC1=CCCC1CC(=O)Cc1ccc(Cl)c(S(=O)(=O)N2CC(F)C2)c1O.
What is the InChIKey of 1-[4-chloro-3-(3-fluoroazetidin-1-yl)sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)propan-2-one?
The InChIKey is SUMLPNHALRQQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO4S/c1-11-3-2-4-12(11)7-15(22)8-13-5-6-16(19)18(17(13)23)26(24,25)21-9-14(20)10-21/h3,5-6,12,14,23H,2,4,7-10H2,1H3.
What are the key properties of 1-[4-chloro-3-(3-fluoroazetidin-1-yl)sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)propan-2-one?
1-[4-chloro-3-(3-fluoroazetidin-1-yl)sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)propan-2-one has a molecular weight of 401.89 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(3-fluoroazetidin-1-yl)sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)propan-2-one is sourced from PubChem (CID 160940867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).