N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(prop-2-ynylsulfamoyl)benzamide

C20H19N3O5S — CID 55621154

IUPACN-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)NC(C)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C20H19N3O5S/c1-3-9-21-29(26,27)16-6-4-5-15(10-16)20(25)22-13(2)14-7-8-18-17(11-14)23-19(24)12-28-18/h1,4-8,10-11,13,21H,9,12H2,2H3,(H,22,25)(H,23,24)
InChIKeyMBJRXFGKBYHXRD-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.42
Rot. Bonds6

About N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(prop-2-ynylsulfamoyl)benzamide

N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(prop-2-ynylsulfamoyl)benzamide (PubChem CID 55621154) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(prop-2-ynylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(prop-2-ynylsulfamoyl)benzamide
PubChem CID55621154
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC NameN-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)NC(C)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C20H19N3O5S/c1-3-9-21-29(26,27)16-6-4-5-15(10-16)20(25)22-13(2)14-7-8-18-17(11-14)23-19(24)12-28-18/h1,4-8,10-11,13,21H,9,12H2,2H3,(H,22,25)(H,23,24)
InChIKeyMBJRXFGKBYHXRD-UHFFFAOYSA-N
XLogP1.42
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 55621152
3-(prop-2-ynylsulfamoyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 43062333
3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754
6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 114415203
3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 17449790
3-(methanesulfonamido)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 71896961
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(methylsulfamoyl)benzamide
CID 51177532
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(phenoxymethyl)furan-2-carboxamide
CID 43071980
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94163839
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43063607
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(prop-2-ynylsulfamoyl)benzamide?
The IUPAC name of N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(prop-2-ynylsulfamoyl)benzamide (CID 55621154) is N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(prop-2-ynylsulfamoyl)benzamide.
What is the SMILES notation for N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(prop-2-ynylsulfamoyl)benzamide?
The canonical SMILES for N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(prop-2-ynylsulfamoyl)benzamide is C#CCNS(=O)(=O)c1cccc(C(=O)NC(C)c2ccc3c(c2)NC(=O)CO3)c1.
What is the InChIKey of N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(prop-2-ynylsulfamoyl)benzamide?
The InChIKey is MBJRXFGKBYHXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-3-9-21-29(26,27)16-6-4-5-15(10-16)20(25)22-13(2)14-7-8-18-17(11-14)23-19(24)12-28-18/h1,4-8,10-11,13,21H,9,12H2,2H3,(H,22,25)(H,23,24).
What are the key properties of N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(prop-2-ynylsulfamoyl)benzamide?
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(prop-2-ynylsulfamoyl)benzamide has a molecular weight of 413.46 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(prop-2-ynylsulfamoyl)benzamide is sourced from PubChem (CID 55621154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).