(1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide

C21H20ClFN2O4S — CID 59619469

IUPAC(1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1COc1ccc(F)cc1
InChIInChI=1S/C21H20ClFN2O4S/c22-19-3-1-2-4-20(19)30(27,28)17-11-14(18(12-17)21(26)25-10-9-24)13-29-16-7-5-15(23)6-8-16/h1-8,14,17-18H,10-13H2,(H,25,26)/t14-,17-,18+/m0/s1
InChIKeyYDTXPTPHJKOFHA-JCGIZDLHSA-N
MW450.92 g/mol
LogP3.37
Rot. Bonds7

About (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide

(1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide (PubChem CID 59619469) has the molecular formula C21H20ClFN2O4S and a molecular weight of 450.92 g/mol. Its IUPAC name is (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide
PubChem CID59619469
Molecular FormulaC21H20ClFN2O4S
Molecular Weight450.92 g/mol
Exact Mass450.08
IUPAC Name(1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1COc1ccc(F)cc1
InChIInChI=1S/C21H20ClFN2O4S/c22-19-3-1-2-4-20(19)30(27,28)17-11-14(18(12-17)21(26)25-10-9-24)13-29-16-7-5-15(23)6-8-16/h1-8,14,17-18H,10-13H2,(H,25,26)/t14-,17-,18+/m0/s1
InChIKeyYDTXPTPHJKOFHA-JCGIZDLHSA-N
XLogP3.37
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide?
The IUPAC name of (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide (CID 59619469) is (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide?
The canonical SMILES for (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide is N#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1COc1ccc(F)cc1.
What is the InChIKey of (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide?
The InChIKey is YDTXPTPHJKOFHA-JCGIZDLHSA-N. The full InChI is InChI=1S/C21H20ClFN2O4S/c22-19-3-1-2-4-20(19)30(27,28)17-11-14(18(12-17)21(26)25-10-9-24)13-29-16-7-5-15(23)6-8-16/h1-8,14,17-18H,10-13H2,(H,25,26)/t14-,17-,18+/m0/s1.
What are the key properties of (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide?
(1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide has a molecular weight of 450.92 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 59619469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).