3-bromo-N-(3,4-dihydro-2H-chromen-3-yl)-5-nitrobenzenesulfonamide

C15H13BrN2O5S — CID 86902082

IUPAC3-bromo-N-(3,4-dihydro-2H-chromen-3-yl)-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(Br)cc(S(=O)(=O)NC2COc3ccccc3C2)c1
InChIInChI=1S/C15H13BrN2O5S/c16-11-6-13(18(19)20)8-14(7-11)24(21,22)17-12-5-10-3-1-2-4-15(10)23-9-12/h1-4,6-8,12,17H,5,9H2
InChIKeyWNWQWMRUDHPZFA-UHFFFAOYSA-N
MW413.25 g/mol
LogP2.64
Rot. Bonds4

About 3-bromo-N-(3,4-dihydro-2H-chromen-3-yl)-5-nitrobenzenesulfonamide

3-bromo-N-(3,4-dihydro-2H-chromen-3-yl)-5-nitrobenzenesulfonamide (PubChem CID 86902082) has the molecular formula C15H13BrN2O5S and a molecular weight of 413.25 g/mol. Its IUPAC name is 3-bromo-N-(3,4-dihydro-2H-chromen-3-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(3,4-dihydro-2H-chromen-3-yl)-5-nitrobenzenesulfonamide
PubChem CID86902082
Molecular FormulaC15H13BrN2O5S
Molecular Weight413.25 g/mol
Exact Mass411.97
IUPAC Name3-bromo-N-(3,4-dihydro-2H-chromen-3-yl)-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(Br)cc(S(=O)(=O)NC2COc3ccccc3C2)c1
InChIInChI=1S/C15H13BrN2O5S/c16-11-6-13(18(19)20)8-14(7-11)24(21,22)17-12-5-10-3-1-2-4-15(10)23-9-12/h1-4,6-8,12,17H,5,9H2
InChIKeyWNWQWMRUDHPZFA-UHFFFAOYSA-N
XLogP2.64
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzodioxole-5-sulfonamide
CID 110751552
N-[4-[[(3R)-3,4-dihydro-2H-chromen-3-yl]sulfamoyl]phenyl]acetamide
CID 94064827
2-chloro-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]benzenesulfonamide
CID 94064806
5-bromo-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]thiophene-2-sulfonamide
CID 94064800
2-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-5-nitrobenzamide
CID 99785349
N-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-4-propan-2-ylbenzenesulfonamide
CID 53210064
N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-2,5-dimethoxybenzenesulfonamide
CID 94064797
5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide
CID 99796874
N-(3,4-dihydro-2H-chromen-3-yl)propane-1-sulfonamide
CID 53006074
N-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine
CID 103350826
N-[(3S)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 95117238
N-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-4-ethoxybenzenesulfonamide
CID 53210068

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3,4-dihydro-2H-chromen-3-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 3-bromo-N-(3,4-dihydro-2H-chromen-3-yl)-5-nitrobenzenesulfonamide (CID 86902082) is 3-bromo-N-(3,4-dihydro-2H-chromen-3-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(3,4-dihydro-2H-chromen-3-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-bromo-N-(3,4-dihydro-2H-chromen-3-yl)-5-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(Br)cc(S(=O)(=O)NC2COc3ccccc3C2)c1.
What is the InChIKey of 3-bromo-N-(3,4-dihydro-2H-chromen-3-yl)-5-nitrobenzenesulfonamide?
The InChIKey is WNWQWMRUDHPZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O5S/c16-11-6-13(18(19)20)8-14(7-11)24(21,22)17-12-5-10-3-1-2-4-15(10)23-9-12/h1-4,6-8,12,17H,5,9H2.
What are the key properties of 3-bromo-N-(3,4-dihydro-2H-chromen-3-yl)-5-nitrobenzenesulfonamide?
3-bromo-N-(3,4-dihydro-2H-chromen-3-yl)-5-nitrobenzenesulfonamide has a molecular weight of 413.25 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3,4-dihydro-2H-chromen-3-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 86902082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).