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

C14H21N3O3S — CID 63287106

IUPAC5-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,3-dimethylbenzenesulfonamide
SMILESCOCCN(CCC#N)S(=O)(=O)c1cc(N)cc(C)c1C
InChIInChI=1S/C14H21N3O3S/c1-11-9-13(16)10-14(12(11)2)21(18,19)17(6-4-5-15)7-8-20-3/h9-10H,4,6-8,16H2,1-3H3
InChIKeyJKXNBKHHWKMGKI-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.44
Rot. Bonds7

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

5-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,3-dimethylbenzenesulfonamide (PubChem CID 63287106) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,3-dimethylbenzenesulfonamide
PubChem CID63287106
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name5-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,3-dimethylbenzenesulfonamide
SMILESCOCCN(CCC#N)S(=O)(=O)c1cc(N)cc(C)c1C
InChIInChI=1S/C14H21N3O3S/c1-11-9-13(16)10-14(12(11)2)21(18,19)17(6-4-5-15)7-8-20-3/h9-10H,4,6-8,16H2,1-3H3
InChIKeyJKXNBKHHWKMGKI-UHFFFAOYSA-N
XLogP1.44
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.44
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-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 65206601
5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide
CID 80628049
3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide
CID 63287518
5-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
CID 103099958
5-amino-2,3-dimethyl-N,N-dipropylbenzenesulfonamide
CID 28551352
N-(2-cyanoethyl)-N-(2-methoxyethyl)ethanesulfonamide
CID 63286781
3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]thiophene-2-carboxylic acid
CID 63285895
5-amino-N-ethyl-N-(1-methoxypropan-2-yl)-2,3-dimethylbenzenesulfonamide
CID 61105109
5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
CID 61140977
5-amino-2-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
CID 114268504
3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748749
4-chloro-N,N-bis(2-cyanoethyl)-2,5-dimethylbenzenesulfonamide
CID 3731499

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,3-dimethylbenzenesulfonamide?
The IUPAC name of 5-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,3-dimethylbenzenesulfonamide (CID 63287106) is 5-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,3-dimethylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,3-dimethylbenzenesulfonamide is COCCN(CCC#N)S(=O)(=O)c1cc(N)cc(C)c1C.
What is the InChIKey of 5-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,3-dimethylbenzenesulfonamide?
The InChIKey is JKXNBKHHWKMGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-11-9-13(16)10-14(12(11)2)21(18,19)17(6-4-5-15)7-8-20-3/h9-10H,4,6-8,16H2,1-3H3.
What are the key properties of 5-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,3-dimethylbenzenesulfonamide?
5-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,3-dimethylbenzenesulfonamide has a molecular weight of 311.41 g/mol, XLogP of 1.44, 7 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)-N-(2-methoxyethyl)-2,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 63287106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).