5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide

C13H19N3O3S — CID 43577677

IUPAC5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(N)cc1S(=O)(=O)N(CCC#N)C(C)C
InChIInChI=1S/C13H19N3O3S/c1-10(2)16(8-4-7-14)20(17,18)13-9-11(15)5-6-12(13)19-3/h5-6,9-10H,4,8,15H2,1-3H3
InChIKeyRWSRWISPMXBBJE-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.59
Rot. Bonds6

About 5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide

5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide (PubChem CID 43577677) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
PubChem CID43577677
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(N)cc1S(=O)(=O)N(CCC#N)C(C)C
InChIInChI=1S/C13H19N3O3S/c1-10(2)16(8-4-7-14)20(17,18)13-9-11(15)5-6-12(13)19-3/h5-6,9-10H,4,8,15H2,1-3H3
InChIKeyRWSRWISPMXBBJE-UHFFFAOYSA-N
XLogP1.59
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(2-hydroxyethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 43577718
5-amino-N-butan-2-yl-N-ethyl-2-methoxybenzenesulfonamide
CID 43274191
5-amino-N-(2-cyanoethyl)-2,3-difluoro-N-propan-2-ylbenzenesulfonamide
CID 65020986
5-amino-2-methoxy-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 43587371
3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 43577683
N-(2-cyanoethyl)-2,5-dimethoxy-N-propylbenzenesulfonamide
CID 3711528
4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide
CID 43577704
5-amino-N-(2-methoxyethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 82948618
4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide
CID 60985893
5-bromo-2-methoxy-N-propan-2-yl-N-propylbenzenesulfonamide
CID 54922238
N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 54996736
5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile
CID 81206708

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide (CID 43577677) is 5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide is COc1ccc(N)cc1S(=O)(=O)N(CCC#N)C(C)C.
What is the InChIKey of 5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide?
The InChIKey is RWSRWISPMXBBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-10(2)16(8-4-7-14)20(17,18)13-9-11(15)5-6-12(13)19-3/h5-6,9-10H,4,8,15H2,1-3H3.
What are the key properties of 5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide?
5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide has a molecular weight of 297.38 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 43577677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).