N-(2-cyanoethyl)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)benzenesulfonamide

C18H17N3O4S — CID 43074276

IUPACN-(2-cyanoethyl)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)benzenesulfonamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)N2CCOc3ccccc32)cc1
InChIInChI=1S/C18H17N3O4S/c19-10-3-11-20-26(23,24)15-8-6-14(7-9-15)18(22)21-12-13-25-17-5-2-1-4-16(17)21/h1-2,4-9,20H,3,11-13H2
InChIKeyGMIQYGRXAQHGQX-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.92
Rot. Bonds5

About N-(2-cyanoethyl)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)benzenesulfonamide

N-(2-cyanoethyl)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)benzenesulfonamide (PubChem CID 43074276) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)benzenesulfonamide
PubChem CID43074276
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-(2-cyanoethyl)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)benzenesulfonamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)N2CCOc3ccccc32)cc1
InChIInChI=1S/C18H17N3O4S/c19-10-3-11-20-26(23,24)15-8-6-14(7-9-15)18(22)21-12-13-25-17-5-2-1-4-16(17)21/h1-2,4-9,20H,3,11-13H2
InChIKeyGMIQYGRXAQHGQX-UHFFFAOYSA-N
XLogP1.92
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethanesulfonamide
CID 100785328
N-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55815739
N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylethanesulfonamide
CID 100785453
N-(2-cyanoethyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55379416
N-[[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]acetamide
CID 43071892
N-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide
CID 97305932
4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide
CID 32758925
N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]cyclopropanecarboxamide
CID 31921302
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530924
2,3-dihydro-1,4-benzoxazin-4-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone
CID 111332091
N-(2-cyanoethyl)-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzenesulfonamide
CID 55541242
4-(2,3-dihydroindole-1-carbonyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 31884047

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)benzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)benzenesulfonamide (CID 43074276) is N-(2-cyanoethyl)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)benzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)benzenesulfonamide is N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCOc3ccccc32)cc1.
What is the InChIKey of N-(2-cyanoethyl)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)benzenesulfonamide?
The InChIKey is GMIQYGRXAQHGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c19-10-3-11-20-26(23,24)15-8-6-14(7-9-15)18(22)21-12-13-25-17-5-2-1-4-16(17)21/h1-2,4-9,20H,3,11-13H2.
What are the key properties of N-(2-cyanoethyl)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)benzenesulfonamide?
N-(2-cyanoethyl)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)benzenesulfonamide has a molecular weight of 371.42 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)benzenesulfonamide is sourced from PubChem (CID 43074276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).