5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide

C13H15FN4O2S — CID 80628049

IUPAC5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(CCC#N)CCC#N)c1F
InChIInChI=1S/C13H15FN4O2S/c1-10-8-11(17)9-12(13(10)14)21(19,20)18(6-2-4-15)7-3-5-16/h8-9H,2-3,6-7,17H2,1H3
InChIKeyBCFSMQOGZFEXPS-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.53
Rot. Bonds6

About 5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide

5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide (PubChem CID 80628049) has the molecular formula C13H15FN4O2S and a molecular weight of 310.35 g/mol. Its IUPAC name is 5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide
PubChem CID80628049
Molecular FormulaC13H15FN4O2S
Molecular Weight310.35 g/mol
Exact Mass310.09
IUPAC Name5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(CCC#N)CCC#N)c1F
InChIInChI=1S/C13H15FN4O2S/c1-10-8-11(17)9-12(13(10)14)21(19,20)18(6-2-4-15)7-3-5-16/h8-9H,2-3,6-7,17H2,1H3
InChIKeyBCFSMQOGZFEXPS-UHFFFAOYSA-N
XLogP1.53
TPSA110.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of 5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide (CID 80628049) is 5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)N(CCC#N)CCC#N)c1F.
What is the InChIKey of 5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide?
The InChIKey is BCFSMQOGZFEXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2S/c1-10-8-11(17)9-12(13(10)14)21(19,20)18(6-2-4-15)7-3-5-16/h8-9H,2-3,6-7,17H2,1H3.
What are the key properties of 5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide?
5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide has a molecular weight of 310.35 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 80628049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).