N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide

C13H18N2O4S — CID 110759072

IUPACN-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C13H18N2O4S/c1-2-3-7-14-20(17,18)10-4-5-12-11(9-10)15-13(16)6-8-19-12/h4-5,9,14H,2-3,6-8H2,1H3,(H,15,16)
InChIKeyYQKBJRLYJFAXBG-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.49
Rot. Bonds5

About N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide

N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide (PubChem CID 110759072) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide.

Molecular Properties

Compound NameN-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
PubChem CID110759072
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C13H18N2O4S/c1-2-3-7-14-20(17,18)10-4-5-12-11(9-10)15-13(16)6-8-19-12/h4-5,9,14H,2-3,6-8H2,1H3,(H,15,16)
InChIKeyYQKBJRLYJFAXBG-UHFFFAOYSA-N
XLogP1.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
CID 110759104
N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43606655
N-(2-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
CID 110759122
N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43605776
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-butyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide
CID 126458806
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide
CID 110783827
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 55520811
4-oxo-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
CID 110759128
N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 63732434
N-hexyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide
CID 82098729

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide?
The IUPAC name of N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide (CID 110759072) is N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide.
What is the SMILES notation for N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide?
The canonical SMILES for N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide is CCCCNS(=O)(=O)c1ccc2c(c1)NC(=O)CCO2.
What is the InChIKey of N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide?
The InChIKey is YQKBJRLYJFAXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-3-7-14-20(17,18)10-4-5-12-11(9-10)15-13(16)6-8-19-12/h4-5,9,14H,2-3,6-8H2,1H3,(H,15,16).
What are the key properties of N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide?
N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide has a molecular weight of 298.36 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide is sourced from PubChem (CID 110759072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).