N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)butane-1-sulfonamide

C13H20N2O3S — CID 110639705

IUPACN-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc2c(c1)OCCN2C
InChIInChI=1S/C13H20N2O3S/c1-3-4-9-19(16,17)14-11-5-6-12-13(10-11)18-8-7-15(12)2/h5-6,10,14H,3-4,7-9H2,1-2H3
InChIKeyXDHIPHAODIMMSS-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.06
Rot. Bonds5

About N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)butane-1-sulfonamide

N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)butane-1-sulfonamide (PubChem CID 110639705) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)butane-1-sulfonamide
PubChem CID110639705
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC NameN-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc2c(c1)OCCN2C
InChIInChI=1S/C13H20N2O3S/c1-3-4-9-19(16,17)14-11-5-6-12-13(10-11)18-8-7-15(12)2/h5-6,10,14H,3-4,7-9H2,1-2H3
InChIKeyXDHIPHAODIMMSS-UHFFFAOYSA-N
XLogP2.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide
CID 110639625
2,4,6-trimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide
CID 110412650
N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1-sulfonamide
CID 60640203
3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide
CID 110639725
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 110639743
N-(3-oxo-4H-1,4-benzoxazin-6-yl)butane-1-sulfonamide
CID 110778091
5-chloro-2-methoxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide
CID 110412691
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1-sulfonamide
CID 54944704
N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-yl]butane-1-sulfonamide
CID 113050339
7-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formaldehyde
CID 178062426
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1-sulfonamide
CID 54944928
5-(butylsulfonylamino)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 42751690

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)butane-1-sulfonamide?
The IUPAC name of N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)butane-1-sulfonamide (CID 110639705) is N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)butane-1-sulfonamide.
What is the SMILES notation for N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)butane-1-sulfonamide?
The canonical SMILES for N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccc2c(c1)OCCN2C.
What is the InChIKey of N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)butane-1-sulfonamide?
The InChIKey is XDHIPHAODIMMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-4-9-19(16,17)14-11-5-6-12-13(10-11)18-8-7-15(12)2/h5-6,10,14H,3-4,7-9H2,1-2H3.
What are the key properties of N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)butane-1-sulfonamide?
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)butane-1-sulfonamide has a molecular weight of 284.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)butane-1-sulfonamide is sourced from PubChem (CID 110639705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).