N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C16H20N4O4S — CID 46962897

IUPACN-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCC1(C)Oc2ccc(S(=O)(=O)NCCCn3ccnc3)cc2NC1=O
InChIInChI=1S/C16H20N4O4S/c1-16(2)15(21)19-13-10-12(4-5-14(13)24-16)25(22,23)18-6-3-8-20-9-7-17-11-20/h4-5,7,9-11,18H,3,6,8H2,1-2H3,(H,19,21)
InChIKeyFZLIDDHIWVEFTK-UHFFFAOYSA-N
MW364.43 g/mol
LogP1.36
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 46962897) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID46962897
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC NameN-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCC1(C)Oc2ccc(S(=O)(=O)NCCCn3ccnc3)cc2NC1=O
InChIInChI=1S/C16H20N4O4S/c1-16(2)15(21)19-13-10-12(4-5-14(13)24-16)25(22,23)18-6-3-8-20-9-7-17-11-20/h4-5,7,9-11,18H,3,6,8H2,1-2H3,(H,19,21)
InChIKeyFZLIDDHIWVEFTK-UHFFFAOYSA-N
XLogP1.36
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 4878953
N-[2-ethoxy-5-(3-imidazol-1-ylpropylsulfamoyl)phenyl]acetamide
CID 6491904
6-{[(3-imidazolylpropyl)amino]sulfonyl}-2-methyl-2H,4H-benzo[e]1,4-oxazaperhyd roin-3-one
CID 24208135
N-(2-methoxyphenyl)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 16028045
5-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]sulfonyl}-1,3-benzoxazol-2(3H)-one
CID 72844155
N-(2-ethoxyphenyl)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 16027921
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(3-imidazol-1-ylpropyl)acetamide
CID 3429734
6-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylsulfonyl)-2H-1,4-benzoxazin-3(4H)-one
CID 72906858
3-(4-fluorophenyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazole-4-carboxamide
CID 16327713
N-[5-[[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 46666830
N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 55855271
1-(1,2-dimethylimidazol-4-yl)sulfonyl-N-[2-(3-fluorophenoxy)phenyl]piperidine-4-carboxamide
CID 56226430

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 46962897) is N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is CC1(C)Oc2ccc(S(=O)(=O)NCCCn3ccnc3)cc2NC1=O.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is FZLIDDHIWVEFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-16(2)15(21)19-13-10-12(4-5-14(13)24-16)25(22,23)18-6-3-8-20-9-7-17-11-20/h4-5,7,9-11,18H,3,6,8H2,1-2H3,(H,19,21).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 364.43 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 46962897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).