5-amino-2-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide

C11H14ClN3O2S — CID 114268504

IUPAC5-amino-2-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(C)CCC#N)c1Cl
InChIInChI=1S/C11H14ClN3O2S/c1-8-6-9(14)7-10(11(8)12)18(16,17)15(2)5-3-4-13/h6-7H,3,5,14H2,1-2H3
InChIKeyHCDUCYKECJUCBQ-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.76
Rot. Bonds4

About 5-amino-2-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide

5-amino-2-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide (PubChem CID 114268504) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is 5-amino-2-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
PubChem CID114268504
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Name5-amino-2-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(C)CCC#N)c1Cl
InChIInChI=1S/C11H14ClN3O2S/c1-8-6-9(14)7-10(11(8)12)18(16,17)15(2)5-3-4-13/h6-7H,3,5,14H2,1-2H3
InChIKeyHCDUCYKECJUCBQ-UHFFFAOYSA-N
XLogP1.76
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.76
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

3-amino-2-bromo-5-chloro-N-(2-cyanoethyl)-N-methylbenzenesulfonamide
CID 62957583
5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide
CID 80628049
4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
CID 39371978
3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide
CID 106503686
5-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,3-dimethylbenzenesulfonamide
CID 63287106
3-amino-N-(2-cyanoethyl)-N,2,6-trimethylbenzenesulfonamide
CID 43258516
5-amino-3-[2-cyanoethyl(methyl)amino]-2-methylbenzenesulfonamide
CID 79897338
potassium 5-amino-2-chloro-3-methylbenzenesulfonate
CID 101303823
2-chloro-N-(2-cyanoethyl)-N-methylpyridine-4-sulfonamide
CID 61003109
4-chloro-N,N-bis(2-cyanoethyl)-2,5-dimethylbenzenesulfonamide
CID 3731499
5-amino-3-fluoro-N,2-dimethyl-N-propylbenzenesulfonamide
CID 79896365
N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-5-nitrobenzenesulfonamide
CID 43325252

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide?
The IUPAC name of 5-amino-2-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide (CID 114268504) is 5-amino-2-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-amino-2-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide?
The canonical SMILES for 5-amino-2-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)N(C)CCC#N)c1Cl.
What is the InChIKey of 5-amino-2-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide?
The InChIKey is HCDUCYKECJUCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c1-8-6-9(14)7-10(11(8)12)18(16,17)15(2)5-3-4-13/h6-7H,3,5,14H2,1-2H3.
What are the key properties of 5-amino-2-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide?
5-amino-2-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide has a molecular weight of 287.77 g/mol, XLogP of 1.76, 4 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,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 114268504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).