N-[7-nitro-2,4-dioxo-6-[2-(2-oxo-1,3-dihydroimidazol-4-yl)ethylamino]-1H-quinazolin-3-yl]methanesulfonamide

C14H15N7O7S — CID 11647544

IUPACN-[7-nitro-2,4-dioxo-6-[2-(2-oxo-1,3-dihydroimidazol-4-yl)ethylamino]-1H-quinazolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nn1c(=O)[nH]c2cc([N+](=O)[O-])c(NCCc3c[nH]c(=O)[nH]3)cc2c1=O
InChIInChI=1S/C14H15N7O7S/c1-29(27,28)19-20-12(22)8-4-10(15-3-2-7-6-16-13(23)17-7)11(21(25)26)5-9(8)18-14(20)24/h4-6,15,19H,2-3H2,1H3,(H,18,24)(H2,16,17,23)
InChIKeyVBAKYKNSXKQPCD-UHFFFAOYSA-N
MW425.38 g/mol
LogP-1.23
Rot. Bonds7

About N-[7-nitro-2,4-dioxo-6-[2-(2-oxo-1,3-dihydroimidazol-4-yl)ethylamino]-1H-quinazolin-3-yl]methanesulfonamide

N-[7-nitro-2,4-dioxo-6-[2-(2-oxo-1,3-dihydroimidazol-4-yl)ethylamino]-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 11647544) has the molecular formula C14H15N7O7S and a molecular weight of 425.38 g/mol. Its IUPAC name is N-[7-nitro-2,4-dioxo-6-[2-(2-oxo-1,3-dihydroimidazol-4-yl)ethylamino]-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[7-nitro-2,4-dioxo-6-[2-(2-oxo-1,3-dihydroimidazol-4-yl)ethylamino]-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID11647544
Molecular FormulaC14H15N7O7S
Molecular Weight425.38 g/mol
Exact Mass425.08
IUPAC NameN-[7-nitro-2,4-dioxo-6-[2-(2-oxo-1,3-dihydroimidazol-4-yl)ethylamino]-1H-quinazolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nn1c(=O)[nH]c2cc([N+](=O)[O-])c(NCCc3c[nH]c(=O)[nH]3)cc2c1=O
InChIInChI=1S/C14H15N7O7S/c1-29(27,28)19-20-12(22)8-4-10(15-3-2-7-6-16-13(23)17-7)11(21(25)26)5-9(8)18-14(20)24/h4-6,15,19H,2-3H2,1H3,(H,18,24)(H2,16,17,23)
InChIKeyVBAKYKNSXKQPCD-UHFFFAOYSA-N
XLogP-1.23
TPSA204.85 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 5-1.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(1-hydroxybutan-2-ylamino)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
CID 69338785
N-[6-(1,3-dihydroxypropan-2-ylamino)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide;N-(6-fluoro-7-nitro-2,4-dioxo-1H-quinazolin-3-yl)methanesulfonamide
CID 159148535
N-[6-[(2-hydroxy-2-thiophen-2-ylethyl)amino]-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
CID 11583026
N-[6-(4-methylimidazol-1-yl)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
CID 11717840
6-[2-(1H-imidazol-5-yl)ethylamino]-7-nitro-1H-quinazoline-2,4-dione
CID 141131506
N-[7-(fluoromethyl)-6-(1-methoxyethyl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
CID 150605400
N-[6-[4-(hydroxymethyl)imidazol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
CID 11697424
N-[7-methyl-2,4-dioxo-6-(1-propoxypropyl)-1H-quinazolin-3-yl]methanesulfonamide
CID 59164451
N-[6-(1-hydroxypentan-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
CID 67390050
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
6-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-nitro-1H-quinazoline-2,4-dione
CID 141131485
5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 113315986

Frequently Asked Questions

What is the IUPAC name of N-[7-nitro-2,4-dioxo-6-[2-(2-oxo-1,3-dihydroimidazol-4-yl)ethylamino]-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[7-nitro-2,4-dioxo-6-[2-(2-oxo-1,3-dihydroimidazol-4-yl)ethylamino]-1H-quinazolin-3-yl]methanesulfonamide (CID 11647544) is N-[7-nitro-2,4-dioxo-6-[2-(2-oxo-1,3-dihydroimidazol-4-yl)ethylamino]-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[7-nitro-2,4-dioxo-6-[2-(2-oxo-1,3-dihydroimidazol-4-yl)ethylamino]-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[7-nitro-2,4-dioxo-6-[2-(2-oxo-1,3-dihydroimidazol-4-yl)ethylamino]-1H-quinazolin-3-yl]methanesulfonamide is CS(=O)(=O)Nn1c(=O)[nH]c2cc([N+](=O)[O-])c(NCCc3c[nH]c(=O)[nH]3)cc2c1=O.
What is the InChIKey of N-[7-nitro-2,4-dioxo-6-[2-(2-oxo-1,3-dihydroimidazol-4-yl)ethylamino]-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is VBAKYKNSXKQPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O7S/c1-29(27,28)19-20-12(22)8-4-10(15-3-2-7-6-16-13(23)17-7)11(21(25)26)5-9(8)18-14(20)24/h4-6,15,19H,2-3H2,1H3,(H,18,24)(H2,16,17,23).
What are the key properties of N-[7-nitro-2,4-dioxo-6-[2-(2-oxo-1,3-dihydroimidazol-4-yl)ethylamino]-1H-quinazolin-3-yl]methanesulfonamide?
N-[7-nitro-2,4-dioxo-6-[2-(2-oxo-1,3-dihydroimidazol-4-yl)ethylamino]-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 425.38 g/mol, XLogP of -1.23, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-nitro-2,4-dioxo-6-[2-(2-oxo-1,3-dihydroimidazol-4-yl)ethylamino]-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 11647544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).