trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide

C14H14ClFN2O3S — CID 59619297

IUPACtrans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide
SMILESN#CCNC(=O)[C@H]1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C14H14ClFN2O3S/c15-12-8-10(16)2-4-13(12)22(20,21)11-3-1-9(7-11)14(19)18-6-5-17/h2,4,8-9,11H,1,3,6-7H2,(H,18,19)/t9-,11-/m0/s1
InChIKeyKHIIDMZUXLXOFW-ONGXEEELSA-N
MW344.80 g/mol
LogP2.06
Rot. Bonds4

About trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide

trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide (PubChem CID 59619297) has the molecular formula C14H14ClFN2O3S and a molecular weight of 344.80 g/mol. Its IUPAC name is trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide
PubChem CID59619297
Molecular FormulaC14H14ClFN2O3S
Molecular Weight344.80 g/mol
Exact Mass344.04
IUPAC Nametrans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide
SMILESN#CCNC(=O)[C@H]1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C14H14ClFN2O3S/c15-12-8-10(16)2-4-13(12)22(20,21)11-3-1-9(7-11)14(19)18-6-5-17/h2,4,8-9,11H,1,3,6-7H2,(H,18,19)/t9-,11-/m0/s1
InChIKeyKHIIDMZUXLXOFW-ONGXEEELSA-N
XLogP2.06
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide (CID 59619297) is trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide is N#CCNC(=O)[C@H]1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide?
The InChIKey is KHIIDMZUXLXOFW-ONGXEEELSA-N. The full InChI is InChI=1S/C14H14ClFN2O3S/c15-12-8-10(16)2-4-13(12)22(20,21)11-3-1-9(7-11)14(19)18-6-5-17/h2,4,8-9,11H,1,3,6-7H2,(H,18,19)/t9-,11-/m0/s1.
What are the key properties of trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide?
trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide has a molecular weight of 344.80 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 59619297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).