5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide

C11H13ClFN3O2S — CID 61139848

IUPAC5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C11H13ClFN3O2S/c1-2-16(5-3-4-14)19(17,18)11-7-10(15)9(13)6-8(11)12/h6-7H,2-3,5,15H2,1H3
InChIKeyVUKYKVRMBYXZJD-UHFFFAOYSA-N
MW305.76 g/mol
LogP1.99
Rot. Bonds5

About 5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide

5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide (PubChem CID 61139848) has the molecular formula C11H13ClFN3O2S and a molecular weight of 305.76 g/mol. Its IUPAC name is 5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide
PubChem CID61139848
Molecular FormulaC11H13ClFN3O2S
Molecular Weight305.76 g/mol
Exact Mass305.04
IUPAC Name5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C11H13ClFN3O2S/c1-2-16(5-3-4-14)19(17,18)11-7-10(15)9(13)6-8(11)12/h6-7H,2-3,5,15H2,1H3
InChIKeyVUKYKVRMBYXZJD-UHFFFAOYSA-N
XLogP1.99
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-chloro-N-(2-ethoxyethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 63695748
4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61138325
2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61140226
4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 116527494
5-amino-N,N-diethyl-2,4-difluorobenzenesulfonamide
CID 29269932
N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 61046290
5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 62157569
5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
CID 61140977
3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide
CID 61138706
3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 103050911
N-(2-cyanoethyl)-N-ethylnaphthalene-1-sulfonamide
CID 115684154
2-chloro-N-(2-cyanoethyl)-N-ethylpyridine-3-sulfonamide
CID 61046475

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide?
The IUPAC name of 5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide (CID 61139848) is 5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide.
What is the SMILES notation for 5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide?
The canonical SMILES for 5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide is CCN(CCC#N)S(=O)(=O)c1cc(N)c(F)cc1Cl.
What is the InChIKey of 5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide?
The InChIKey is VUKYKVRMBYXZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN3O2S/c1-2-16(5-3-4-14)19(17,18)11-7-10(15)9(13)6-8(11)12/h6-7H,2-3,5,15H2,1H3.
What are the key properties of 5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide?
5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide has a molecular weight of 305.76 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide is sourced from PubChem (CID 61139848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).