N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide

C11H13N3O6S — CID 86851415

IUPACN-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCn1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H13N3O6S/c1-21(18,19)12-5-2-6-13-9-7-8(14(16)17)3-4-10(9)20-11(13)15/h3-4,7,12H,2,5-6H2,1H3
InChIKeyKSKXGGUVNBFGRD-UHFFFAOYSA-N
MW315.31 g/mol
LogP0.44
Rot. Bonds6

About N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide

N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide (PubChem CID 86851415) has the molecular formula C11H13N3O6S and a molecular weight of 315.31 g/mol. Its IUPAC name is N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide
PubChem CID86851415
Molecular FormulaC11H13N3O6S
Molecular Weight315.31 g/mol
Exact Mass315.05
IUPAC NameN-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCn1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H13N3O6S/c1-21(18,19)12-5-2-6-13-9-7-8(14(16)17)3-4-10(9)20-11(13)15/h3-4,7,12H,2,5-6H2,1H3
InChIKeyKSKXGGUVNBFGRD-UHFFFAOYSA-N
XLogP0.44
TPSA124.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801710
N-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide
CID 154747701
3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one
CID 39049192
5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964799
2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide
CID 63578672
3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 99588923
5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione
CID 86964787
3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964738
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
CID 39049287
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide?
The IUPAC name of N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide (CID 86851415) is N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide is CS(=O)(=O)NCCCn1c(=O)oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide?
The InChIKey is KSKXGGUVNBFGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6S/c1-21(18,19)12-5-2-6-13-9-7-8(14(16)17)3-4-10(9)20-11(13)15/h3-4,7,12H,2,5-6H2,1H3.
What are the key properties of N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide?
N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide has a molecular weight of 315.31 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide is sourced from PubChem (CID 86851415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).