cyanomethyl (1S,2S,4S)-1-carbamoyl-4-(2-chlorophenyl)sulfonyl-2-hydroxycyclopentane-1-carboxylate

C15H15ClN2O6S — CID 66918561

IUPACcyanomethyl (1S,2S,4S)-1-carbamoyl-4-(2-chlorophenyl)sulfonyl-2-hydroxycyclopentane-1-carboxylate
SMILESN#CCOC(=O)[C@@]1(C(N)=O)C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@@H]1O
InChIInChI=1S/C15H15ClN2O6S/c16-10-3-1-2-4-11(10)25(22,23)9-7-12(19)15(8-9,13(18)20)14(21)24-6-5-17/h1-4,9,12,19H,6-8H2,(H2,18,20)/t9-,12+,15+/m1/s1
InChIKeyHZSLQDPCHMAQMP-LYSGOOTNSA-N
MW386.81 g/mol
LogP0.18
Rot. Bonds5

About cyanomethyl (1S,2S,4S)-1-carbamoyl-4-(2-chlorophenyl)sulfonyl-2-hydroxycyclopentane-1-carboxylate

cyanomethyl (1S,2S,4S)-1-carbamoyl-4-(2-chlorophenyl)sulfonyl-2-hydroxycyclopentane-1-carboxylate (PubChem CID 66918561) has the molecular formula C15H15ClN2O6S and a molecular weight of 386.81 g/mol. Its IUPAC name is cyanomethyl (1S,2S,4S)-1-carbamoyl-4-(2-chlorophenyl)sulfonyl-2-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namecyanomethyl (1S,2S,4S)-1-carbamoyl-4-(2-chlorophenyl)sulfonyl-2-hydroxycyclopentane-1-carboxylate
PubChem CID66918561
Molecular FormulaC15H15ClN2O6S
Molecular Weight386.81 g/mol
Exact Mass386.03
IUPAC Namecyanomethyl (1S,2S,4S)-1-carbamoyl-4-(2-chlorophenyl)sulfonyl-2-hydroxycyclopentane-1-carboxylate
SMILESN#CCOC(=O)[C@@]1(C(N)=O)C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@@H]1O
InChIInChI=1S/C15H15ClN2O6S/c16-10-3-1-2-4-11(10)25(22,23)9-7-12(19)15(8-9,13(18)20)14(21)24-6-5-17/h1-4,9,12,19H,6-8H2,(H2,18,20)/t9-,12+,15+/m1/s1
InChIKeyHZSLQDPCHMAQMP-LYSGOOTNSA-N
XLogP0.18
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl (1S,2S,4S)-1-carbamoyl-4-(2-chlorophenyl)sulfonyl-2-hydroxycyclopentane-1-carboxylate?
The IUPAC name of cyanomethyl (1S,2S,4S)-1-carbamoyl-4-(2-chlorophenyl)sulfonyl-2-hydroxycyclopentane-1-carboxylate (CID 66918561) is cyanomethyl (1S,2S,4S)-1-carbamoyl-4-(2-chlorophenyl)sulfonyl-2-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for cyanomethyl (1S,2S,4S)-1-carbamoyl-4-(2-chlorophenyl)sulfonyl-2-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for cyanomethyl (1S,2S,4S)-1-carbamoyl-4-(2-chlorophenyl)sulfonyl-2-hydroxycyclopentane-1-carboxylate is N#CCOC(=O)[C@@]1(C(N)=O)C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@@H]1O.
What is the InChIKey of cyanomethyl (1S,2S,4S)-1-carbamoyl-4-(2-chlorophenyl)sulfonyl-2-hydroxycyclopentane-1-carboxylate?
The InChIKey is HZSLQDPCHMAQMP-LYSGOOTNSA-N. The full InChI is InChI=1S/C15H15ClN2O6S/c16-10-3-1-2-4-11(10)25(22,23)9-7-12(19)15(8-9,13(18)20)14(21)24-6-5-17/h1-4,9,12,19H,6-8H2,(H2,18,20)/t9-,12+,15+/m1/s1.
What are the key properties of cyanomethyl (1S,2S,4S)-1-carbamoyl-4-(2-chlorophenyl)sulfonyl-2-hydroxycyclopentane-1-carboxylate?
cyanomethyl (1S,2S,4S)-1-carbamoyl-4-(2-chlorophenyl)sulfonyl-2-hydroxycyclopentane-1-carboxylate has a molecular weight of 386.81 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (1S,2S,4S)-1-carbamoyl-4-(2-chlorophenyl)sulfonyl-2-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 66918561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).