N-(1-cyanopropan-2-yl)-9-methoxy-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide

C15H21N3O4S — CID 166258875

IUPACN-(1-cyanopropan-2-yl)-9-methoxy-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide
SMILESCOc1cccc2c1OCCN(S(=O)(=O)N(C)C(C)CC#N)C2
InChIInChI=1S/C15H21N3O4S/c1-12(7-8-16)17(2)23(19,20)18-9-10-22-15-13(11-18)5-4-6-14(15)21-3/h4-6,12H,7,9-11H2,1-3H3
InChIKeyXBQCCIOMZXPZML-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.37
Rot. Bonds5

About N-(1-cyanopropan-2-yl)-9-methoxy-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide

N-(1-cyanopropan-2-yl)-9-methoxy-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide (PubChem CID 166258875) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-9-methoxy-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-9-methoxy-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide
PubChem CID166258875
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC NameN-(1-cyanopropan-2-yl)-9-methoxy-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide
SMILESCOc1cccc2c1OCCN(S(=O)(=O)N(C)C(C)CC#N)C2
InChIInChI=1S/C15H21N3O4S/c1-12(7-8-16)17(2)23(19,20)18-9-10-22-15-13(11-18)5-4-6-14(15)21-3/h4-6,12H,7,9-11H2,1-3H3
InChIKeyXBQCCIOMZXPZML-UHFFFAOYSA-N
XLogP1.37
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-9-methoxy-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-9-methoxy-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide (CID 166258875) is N-(1-cyanopropan-2-yl)-9-methoxy-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-9-methoxy-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-9-methoxy-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide is COc1cccc2c1OCCN(S(=O)(=O)N(C)C(C)CC#N)C2.
What is the InChIKey of N-(1-cyanopropan-2-yl)-9-methoxy-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide?
The InChIKey is XBQCCIOMZXPZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-12(7-8-16)17(2)23(19,20)18-9-10-22-15-13(11-18)5-4-6-14(15)21-3/h4-6,12H,7,9-11H2,1-3H3.
What are the key properties of N-(1-cyanopropan-2-yl)-9-methoxy-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide?
N-(1-cyanopropan-2-yl)-9-methoxy-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide has a molecular weight of 339.42 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-9-methoxy-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide is sourced from PubChem (CID 166258875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).