2-[[3-(2-chloro-4-fluorophenyl)sulfonylcyclopentyl]methylamino]acetonitrile

C14H16ClFN2O2S — CID 91098932

IUPAC2-[[3-(2-chloro-4-fluorophenyl)sulfonylcyclopentyl]methylamino]acetonitrile
SMILESN#CCNCC1CCC(S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C14H16ClFN2O2S/c15-13-8-11(16)2-4-14(13)21(19,20)12-3-1-10(7-12)9-18-6-5-17/h2,4,8,10,12,18H,1,3,6-7,9H2
InChIKeyJCVNCSZRCSXMIO-UHFFFAOYSA-N
MW330.81 g/mol
LogP2.53
Rot. Bonds5

About 2-[[3-(2-chloro-4-fluorophenyl)sulfonylcyclopentyl]methylamino]acetonitrile

2-[[3-(2-chloro-4-fluorophenyl)sulfonylcyclopentyl]methylamino]acetonitrile (PubChem CID 91098932) has the molecular formula C14H16ClFN2O2S and a molecular weight of 330.81 g/mol. Its IUPAC name is 2-[[3-(2-chloro-4-fluorophenyl)sulfonylcyclopentyl]methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[3-(2-chloro-4-fluorophenyl)sulfonylcyclopentyl]methylamino]acetonitrile
PubChem CID91098932
Molecular FormulaC14H16ClFN2O2S
Molecular Weight330.81 g/mol
Exact Mass330.06
IUPAC Name2-[[3-(2-chloro-4-fluorophenyl)sulfonylcyclopentyl]methylamino]acetonitrile
SMILESN#CCNCC1CCC(S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C14H16ClFN2O2S/c15-13-8-11(16)2-4-14(13)21(19,20)12-3-1-10(7-12)9-18-6-5-17/h2,4,8,10,12,18H,1,3,6-7,9H2
InChIKeyJCVNCSZRCSXMIO-UHFFFAOYSA-N
XLogP2.53
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[9-(2-chloro-5-fluorophenyl)sulfonylnonyl]propane-1,3-diamine
CID 58260282
trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide
CID 59619297
trans-(1R,3R)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide
CID 59619331
(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 67496571
3-(2-Chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 67496575
3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide
CID 72340465
trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfinyl-N-(cyanomethyl)cyclopentane-1-carboxamide
CID 164123804
4-(2-Chloro-4-fluorophenyl)sulfonylpiperidine
CID 170075092
2-chloro-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63624525
N-[3-(3-chloro-4-fluorophenyl)sulfonylpropyl]-2-methylpropan-1-amine
CID 64674147
[2-(3-Chloro-4-fluorophenyl)sulfonylcyclopentyl]methanamine
CID 64696587
3-(3-chloro-4-fluorophenyl)sulfonyl-2-methyl-N-propylcyclopentan-1-amine
CID 64905107

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chloro-4-fluorophenyl)sulfonylcyclopentyl]methylamino]acetonitrile?
The IUPAC name of 2-[[3-(2-chloro-4-fluorophenyl)sulfonylcyclopentyl]methylamino]acetonitrile (CID 91098932) is 2-[[3-(2-chloro-4-fluorophenyl)sulfonylcyclopentyl]methylamino]acetonitrile.
What is the SMILES notation for 2-[[3-(2-chloro-4-fluorophenyl)sulfonylcyclopentyl]methylamino]acetonitrile?
The canonical SMILES for 2-[[3-(2-chloro-4-fluorophenyl)sulfonylcyclopentyl]methylamino]acetonitrile is N#CCNCC1CCC(S(=O)(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of 2-[[3-(2-chloro-4-fluorophenyl)sulfonylcyclopentyl]methylamino]acetonitrile?
The InChIKey is JCVNCSZRCSXMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O2S/c15-13-8-11(16)2-4-14(13)21(19,20)12-3-1-10(7-12)9-18-6-5-17/h2,4,8,10,12,18H,1,3,6-7,9H2.
What are the key properties of 2-[[3-(2-chloro-4-fluorophenyl)sulfonylcyclopentyl]methylamino]acetonitrile?
2-[[3-(2-chloro-4-fluorophenyl)sulfonylcyclopentyl]methylamino]acetonitrile has a molecular weight of 330.81 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chloro-4-fluorophenyl)sulfonylcyclopentyl]methylamino]acetonitrile is sourced from PubChem (CID 91098932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).