N-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide

C18H27N3O5S — CID 122175525

IUPACN-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc21
InChIInChI=1S/C18H27N3O5S/c1-4-7-10-19-17(22)12-21-15-11-14(27(24,25)20(5-2)6-3)8-9-16(15)26-13-18(21)23/h8-9,11H,4-7,10,12-13H2,1-3H3,(H,19,22)
InChIKeyJUBBGSUCGLNXNP-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.36
Rot. Bonds9

About N-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide

N-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 122175525) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
PubChem CID122175525
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC NameN-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc21
InChIInChI=1S/C18H27N3O5S/c1-4-7-10-19-17(22)12-21-15-11-14(27(24,25)20(5-2)6-3)8-9-16(15)26-13-18(21)23/h8-9,11H,4-7,10,12-13H2,1-3H3,(H,19,22)
InChIKeyJUBBGSUCGLNXNP-UHFFFAOYSA-N
XLogP1.36
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.36
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

2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(N-methylanilino)propyl]acetamide
CID 20861509
2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide
CID 46255551
N-[(2-chlorophenyl)methyl]-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 20861488
N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960
2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 122175522
N,N-diethyl-3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-sulfonamide
CID 20861516
N,N-diethyl-3-oxo-4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazine-6-sulfonamide
CID 20861521
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-hexylacetamide
CID 3411032
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 20861524
4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 20861523
N,N-diethyl-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 110758990
1-[2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-4-carboxamide
CID 20968950

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 122175525) is N-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide is CCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc21.
What is the InChIKey of N-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is JUBBGSUCGLNXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-4-7-10-19-17(22)12-21-15-11-14(27(24,25)20(5-2)6-3)8-9-16(15)26-13-18(21)23/h8-9,11H,4-7,10,12-13H2,1-3H3,(H,19,22).
What are the key properties of N-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide?
N-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 397.50 g/mol, XLogP of 1.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 122175525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).