ethyl (1R,2R,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-(cyanomethylcarbamoyl)cyclopentane-1-carboxylate

C18H21ClN2O5S — CID 87204731

IUPACethyl (1R,2R,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-(cyanomethylcarbamoyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccc(Cl)cc2C)C[C@H]1C(=O)NCC#N
InChIInChI=1S/C18H21ClN2O5S/c1-3-26-18(23)15-10-13(9-14(15)17(22)21-7-6-20)27(24,25)16-5-4-12(19)8-11(16)2/h4-5,8,13-15H,3,7,9-10H2,1-2H3,(H,21,22)/t13-,14-,15-/m1/s1
InChIKeyWBNIGDLFPYLFOV-RBSFLKMASA-N
MW412.90 g/mol
LogP2.02
Rot. Bonds6

About ethyl (1R,2R,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-(cyanomethylcarbamoyl)cyclopentane-1-carboxylate

ethyl (1R,2R,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-(cyanomethylcarbamoyl)cyclopentane-1-carboxylate (PubChem CID 87204731) has the molecular formula C18H21ClN2O5S and a molecular weight of 412.90 g/mol. Its IUPAC name is ethyl (1R,2R,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-(cyanomethylcarbamoyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-(cyanomethylcarbamoyl)cyclopentane-1-carboxylate
PubChem CID87204731
Molecular FormulaC18H21ClN2O5S
Molecular Weight412.90 g/mol
Exact Mass412.09
IUPAC Nameethyl (1R,2R,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-(cyanomethylcarbamoyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccc(Cl)cc2C)C[C@H]1C(=O)NCC#N
InChIInChI=1S/C18H21ClN2O5S/c1-3-26-18(23)15-10-13(9-14(15)17(22)21-7-6-20)27(24,25)16-5-4-12(19)8-11(16)2/h4-5,8,13-15H,3,7,9-10H2,1-2H3,(H,21,22)/t13-,14-,15-/m1/s1
InChIKeyWBNIGDLFPYLFOV-RBSFLKMASA-N
XLogP2.02
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-(cyanomethylcarbamoyl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-(cyanomethylcarbamoyl)cyclopentane-1-carboxylate (CID 87204731) is ethyl (1R,2R,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-(cyanomethylcarbamoyl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-(cyanomethylcarbamoyl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-(cyanomethylcarbamoyl)cyclopentane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccc(Cl)cc2C)C[C@H]1C(=O)NCC#N.
What is the InChIKey of ethyl (1R,2R,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-(cyanomethylcarbamoyl)cyclopentane-1-carboxylate?
The InChIKey is WBNIGDLFPYLFOV-RBSFLKMASA-N. The full InChI is InChI=1S/C18H21ClN2O5S/c1-3-26-18(23)15-10-13(9-14(15)17(22)21-7-6-20)27(24,25)16-5-4-12(19)8-11(16)2/h4-5,8,13-15H,3,7,9-10H2,1-2H3,(H,21,22)/t13-,14-,15-/m1/s1.
What are the key properties of ethyl (1R,2R,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-(cyanomethylcarbamoyl)cyclopentane-1-carboxylate?
ethyl (1R,2R,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-(cyanomethylcarbamoyl)cyclopentane-1-carboxylate has a molecular weight of 412.90 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-(cyanomethylcarbamoyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 87204731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).