N-[[3-(dihydroxymethyl)-7-nitro-2-oxo-1H-quinoxalin-5-yl]methyl]benzenesulfonamide

C16H14N4O7S — CID 57274771

IUPACN-[[3-(dihydroxymethyl)-7-nitro-2-oxo-1H-quinoxalin-5-yl]methyl]benzenesulfonamide
SMILESO=c1[nH]c2cc([N+](=O)[O-])cc(CNS(=O)(=O)c3ccccc3)c2nc1C(O)O
InChIInChI=1S/C16H14N4O7S/c21-15-14(16(22)23)19-13-9(6-10(20(24)25)7-12(13)18-15)8-17-28(26,27)11-4-2-1-3-5-11/h1-7,16-17,22-23H,8H2,(H,18,21)
InChIKeyKITKUCHYXMPXRD-UHFFFAOYSA-N
MW406.38 g/mol
LogP0.29
Rot. Bonds6

About N-[[3-(dihydroxymethyl)-7-nitro-2-oxo-1H-quinoxalin-5-yl]methyl]benzenesulfonamide

N-[[3-(dihydroxymethyl)-7-nitro-2-oxo-1H-quinoxalin-5-yl]methyl]benzenesulfonamide (PubChem CID 57274771) has the molecular formula C16H14N4O7S and a molecular weight of 406.38 g/mol. Its IUPAC name is N-[[3-(dihydroxymethyl)-7-nitro-2-oxo-1H-quinoxalin-5-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(dihydroxymethyl)-7-nitro-2-oxo-1H-quinoxalin-5-yl]methyl]benzenesulfonamide
PubChem CID57274771
Molecular FormulaC16H14N4O7S
Molecular Weight406.38 g/mol
Exact Mass406.06
IUPAC NameN-[[3-(dihydroxymethyl)-7-nitro-2-oxo-1H-quinoxalin-5-yl]methyl]benzenesulfonamide
SMILESO=c1[nH]c2cc([N+](=O)[O-])cc(CNS(=O)(=O)c3ccccc3)c2nc1C(O)O
InChIInChI=1S/C16H14N4O7S/c21-15-14(16(22)23)19-13-9(6-10(20(24)25)7-12(13)18-15)8-17-28(26,27)11-4-2-1-3-5-11/h1-7,16-17,22-23H,8H2,(H,18,21)
InChIKeyKITKUCHYXMPXRD-UHFFFAOYSA-N
XLogP0.29
TPSA175.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide
CID 30160078
N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 15751182
N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 110324856
3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-3-phenylpropanoic acid;hydrobromide
CID 70271843
N-[4-[(2-oxo-1H-quinolin-3-yl)methylsulfamoyl]phenyl]acetamide
CID 110324340
N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]benzenesulfonamide
CID 110416248
4-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 110324590
5,7-dinitro-3-phenyl-1H-quinoxalin-2-one
CID 24796801
4-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide
CID 30160086
7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 18706560
N-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 4928896
4-methoxy-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 110324686

Frequently Asked Questions

What is the IUPAC name of N-[[3-(dihydroxymethyl)-7-nitro-2-oxo-1H-quinoxalin-5-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[3-(dihydroxymethyl)-7-nitro-2-oxo-1H-quinoxalin-5-yl]methyl]benzenesulfonamide (CID 57274771) is N-[[3-(dihydroxymethyl)-7-nitro-2-oxo-1H-quinoxalin-5-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[3-(dihydroxymethyl)-7-nitro-2-oxo-1H-quinoxalin-5-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[3-(dihydroxymethyl)-7-nitro-2-oxo-1H-quinoxalin-5-yl]methyl]benzenesulfonamide is O=c1[nH]c2cc([N+](=O)[O-])cc(CNS(=O)(=O)c3ccccc3)c2nc1C(O)O.
What is the InChIKey of N-[[3-(dihydroxymethyl)-7-nitro-2-oxo-1H-quinoxalin-5-yl]methyl]benzenesulfonamide?
The InChIKey is KITKUCHYXMPXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O7S/c21-15-14(16(22)23)19-13-9(6-10(20(24)25)7-12(13)18-15)8-17-28(26,27)11-4-2-1-3-5-11/h1-7,16-17,22-23H,8H2,(H,18,21).
What are the key properties of N-[[3-(dihydroxymethyl)-7-nitro-2-oxo-1H-quinoxalin-5-yl]methyl]benzenesulfonamide?
N-[[3-(dihydroxymethyl)-7-nitro-2-oxo-1H-quinoxalin-5-yl]methyl]benzenesulfonamide has a molecular weight of 406.38 g/mol, XLogP of 0.29, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(dihydroxymethyl)-7-nitro-2-oxo-1H-quinoxalin-5-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 57274771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).