2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide

C13H13N5O2S — CID 64898482

IUPAC2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C13H13N5O2S/c14-5-1-7-18(8-2-6-15)21(19,20)13-4-3-11(10-16)9-12(13)17/h3-4,9H,1-2,7-8,17H2
InChIKeyAHNZIDYDUYPXOS-UHFFFAOYSA-N
MW303.35 g/mol
LogP0.96
Rot. Bonds6

About 2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide

2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide (PubChem CID 64898482) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide
PubChem CID64898482
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C13H13N5O2S/c14-5-1-7-18(8-2-6-15)21(19,20)13-4-3-11(10-16)9-12(13)17/h3-4,9H,1-2,7-8,17H2
InChIKeyAHNZIDYDUYPXOS-UHFFFAOYSA-N
XLogP0.96
TPSA134.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-butyl-4-cyano-N-ethylbenzenesulfonamide
CID 64899980
2-amino-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102990961
2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61140226
2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79382438
2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 64900207
2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 103989351
2-(2-amino-4-cyanophenyl)sulfonylguanidine
CID 116646270
5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
CID 61140977
2-[(2-amino-4-cyanophenyl)sulfonyl-methylamino]acetamide
CID 64900206
2-amino-4-cyano-N-(cyclopropylmethyl)-N-methylbenzenesulfonamide
CID 64900648
2-amino-N,N-bis(2-cyanoethyl)pyridine-3-sulfonamide
CID 65427998
4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
CID 116528310

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide?
The IUPAC name of 2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide (CID 64898482) is 2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide is N#CCCN(CCC#N)S(=O)(=O)c1ccc(C#N)cc1N.
What is the InChIKey of 2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide?
The InChIKey is AHNZIDYDUYPXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c14-5-1-7-18(8-2-6-15)21(19,20)13-4-3-11(10-16)9-12(13)17/h3-4,9H,1-2,7-8,17H2.
What are the key properties of 2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide?
2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide has a molecular weight of 303.35 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide is sourced from PubChem (CID 64898482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).