N-(3-methylbutyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide

C14H20N2O4S — CID 110759104

IUPACN-(3-methylbutyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
SMILESCC(C)CCNS(=O)(=O)c1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C14H20N2O4S/c1-10(2)5-7-15-21(18,19)11-3-4-13-12(9-11)16-14(17)6-8-20-13/h3-4,9-10,15H,5-8H2,1-2H3,(H,16,17)
InChIKeyNYKHEOPXHKLRTM-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.73
Rot. Bonds5

About N-(3-methylbutyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide

N-(3-methylbutyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide (PubChem CID 110759104) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
PubChem CID110759104
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC NameN-(3-methylbutyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
SMILESCC(C)CCNS(=O)(=O)c1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C14H20N2O4S/c1-10(2)5-7-15-21(18,19)11-3-4-13-12(9-11)16-14(17)6-8-20-13/h3-4,9-10,15H,5-8H2,1-2H3,(H,16,17)
InChIKeyNYKHEOPXHKLRTM-UHFFFAOYSA-N
XLogP1.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
CID 110759072
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
N-(2-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
CID 110759122
N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113271819
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
3-oxo-N-[2-(4-propan-2-ylphenyl)ethyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 17482231
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 55520811
N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43606655
N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43605776
3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid
CID 82498920
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

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide?
The IUPAC name of N-(3-methylbutyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide (CID 110759104) is N-(3-methylbutyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide.
What is the SMILES notation for N-(3-methylbutyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide?
The canonical SMILES for N-(3-methylbutyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide is CC(C)CCNS(=O)(=O)c1ccc2c(c1)NC(=O)CCO2.
What is the InChIKey of N-(3-methylbutyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide?
The InChIKey is NYKHEOPXHKLRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10(2)5-7-15-21(18,19)11-3-4-13-12(9-11)16-14(17)6-8-20-13/h3-4,9-10,15H,5-8H2,1-2H3,(H,16,17).
What are the key properties of N-(3-methylbutyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide?
N-(3-methylbutyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide has a molecular weight of 312.39 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide is sourced from PubChem (CID 110759104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).