4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide

C13H16N4O3S — CID 81440816

IUPAC4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)N(CCC#N)CCC#N)ccc1N
InChIInChI=1S/C13H16N4O3S/c1-20-13-10-11(4-5-12(13)16)21(18,19)17(8-2-6-14)9-3-7-15/h4-5,10H,2-3,8-9,16H2,1H3
InChIKeyQVOOZQOAKMYPDQ-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.10
Rot. Bonds7

About 4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide

4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide (PubChem CID 81440816) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide
PubChem CID81440816
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)N(CCC#N)CCC#N)ccc1N
InChIInChI=1S/C13H16N4O3S/c1-20-13-10-11(4-5-12(13)16)21(18,19)17(8-2-6-14)9-3-7-15/h4-5,10H,2-3,8-9,16H2,1H3
InChIKeyQVOOZQOAKMYPDQ-UHFFFAOYSA-N
XLogP1.10
TPSA120.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide?
The IUPAC name of 4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide (CID 81440816) is 4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide.
What is the SMILES notation for 4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide?
The canonical SMILES for 4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide is COc1cc(S(=O)(=O)N(CCC#N)CCC#N)ccc1N.
What is the InChIKey of 4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide?
The InChIKey is QVOOZQOAKMYPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-20-13-10-11(4-5-12(13)16)21(18,19)17(8-2-6-14)9-3-7-15/h4-5,10H,2-3,8-9,16H2,1H3.
What are the key properties of 4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide?
4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide has a molecular weight of 308.36 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide is sourced from PubChem (CID 81440816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).