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

C21H22FN9O14S2 — CID 159148535

IUPACN-[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
SMILESCS(=O)(=O)Nn1c(=O)[nH]c2cc([N+](=O)[O-])c(F)cc2c1=O.CS(=O)(=O)Nn1c(=O)[nH]c2cc([N+](=O)[O-])c(NC(CO)CO)cc2c1=O
InChIInChI=1S/C12H15N5O8S.C9H7FN4O6S/c1-26(24,25)15-16-11(20)7-2-9(13-6(4-18)5-19)10(17(22)23)3-8(7)14-12(16)21;1-21(19,20)12-13-8(15)4-2-5(10)7(14(17)18)3-6(4)11-9(13)16/h2-3,6,13,15,18-19H,4-5H2,1H3,(H,14,21);2-3,12H,1H3,(H,11,16)
InChIKeyKIZGJNZHHQEGRT-UHFFFAOYSA-N
MW707.59 g/mol
LogP-2.89
Rot. Bonds10

About 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

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 (PubChem CID 159148535) has the molecular formula C21H22FN9O14S2 and a molecular weight of 707.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID159148535
Molecular FormulaC21H22FN9O14S2
Molecular Weight707.59 g/mol
Exact Mass707.07
IUPAC NameN-[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
SMILESCS(=O)(=O)Nn1c(=O)[nH]c2cc([N+](=O)[O-])c(F)cc2c1=O.CS(=O)(=O)Nn1c(=O)[nH]c2cc([N+](=O)[O-])c(NC(CO)CO)cc2c1=O
InChIInChI=1S/C12H15N5O8S.C9H7FN4O6S/c1-26(24,25)15-16-11(20)7-2-9(13-6(4-18)5-19)10(17(22)23)3-8(7)14-12(16)21;1-21(19,20)12-13-8(15)4-2-5(10)7(14(17)18)3-6(4)11-9(13)16/h2-3,6,13,15,18-19H,4-5H2,1H3,(H,14,21);2-3,12H,1H3,(H,11,16)
InChIKeyKIZGJNZHHQEGRT-UHFFFAOYSA-N
XLogP-2.89
TPSA340.83 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.59
LogP ≤ 5-2.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[(2-hydroxy-2-thiophen-2-ylethyl)amino]-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
CID 11583026
N-[7-nitro-2,4-dioxo-6-[2-(2-oxo-1,3-dihydroimidazol-4-yl)ethylamino]-1H-quinazolin-3-yl]methanesulfonamide
CID 11647544
N-[6-(4-methylimidazol-1-yl)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
CID 11717840
N-[6-(1-hydroxypentan-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
CID 67390050
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-[6-[1-(2-methylpropoxy)ethyl]-2,4-dioxo-7-(1,1,2-trifluoroethyl)-1H-quinazolin-3-yl]methanesulfonamide
CID 68756580
N-[7-methyl-2,4-dioxo-6-(1-propoxypropyl)-1H-quinazolin-3-yl]methanesulfonamide
CID 59164451
2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid
CID 106190163
2-fluoro-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-4-nitrobenzoic acid
CID 106190201
2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol
CID 103269521

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)Nn1c(=O)[nH]c2cc([N+](=O)[O-])c(F)cc2c1=O.CS(=O)(=O)Nn1c(=O)[nH]c2cc([N+](=O)[O-])c(NC(CO)CO)cc2c1=O.
What is the InChIKey of 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?
The InChIKey is KIZGJNZHHQEGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O8S.C9H7FN4O6S/c1-26(24,25)15-16-11(20)7-2-9(13-6(4-18)5-19)10(17(22)23)3-8(7)14-12(16)21;1-21(19,20)12-13-8(15)4-2-5(10)7(14(17)18)3-6(4)11-9(13)16/h2-3,6,13,15,18-19H,4-5H2,1H3,(H,14,21);2-3,12H,1H3,(H,11,16).
What are the key properties of 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?
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 has a molecular weight of 707.59 g/mol, XLogP of -2.89, 10 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159148535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).