5-bromo-1-(cyclopropanecarbonyl)-N-(3-nitrophenyl)-2,3-dihydroindole-6-sulfonamide

C18H16BrN3O5S — CID 46504966

IUPAC5-bromo-1-(cyclopropanecarbonyl)-N-(3-nitrophenyl)-2,3-dihydroindole-6-sulfonamide
SMILESO=C(C1CC1)N1CCc2cc(Br)c(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C18H16BrN3O5S/c19-15-8-12-6-7-21(18(23)11-4-5-11)16(12)10-17(15)28(26,27)20-13-2-1-3-14(9-13)22(24)25/h1-3,8-11,20H,4-7H2
InChIKeyZTBRASNKBOYNCO-UHFFFAOYSA-N
MW466.31 g/mol
LogP3.46
Rot. Bonds5

About 5-bromo-1-(cyclopropanecarbonyl)-N-(3-nitrophenyl)-2,3-dihydroindole-6-sulfonamide

5-bromo-1-(cyclopropanecarbonyl)-N-(3-nitrophenyl)-2,3-dihydroindole-6-sulfonamide (PubChem CID 46504966) has the molecular formula C18H16BrN3O5S and a molecular weight of 466.31 g/mol. Its IUPAC name is 5-bromo-1-(cyclopropanecarbonyl)-N-(3-nitrophenyl)-2,3-dihydroindole-6-sulfonamide.

Molecular Properties

Compound Name5-bromo-1-(cyclopropanecarbonyl)-N-(3-nitrophenyl)-2,3-dihydroindole-6-sulfonamide
PubChem CID46504966
Molecular FormulaC18H16BrN3O5S
Molecular Weight466.31 g/mol
Exact Mass465.00
IUPAC Name5-bromo-1-(cyclopropanecarbonyl)-N-(3-nitrophenyl)-2,3-dihydroindole-6-sulfonamide
SMILESO=C(C1CC1)N1CCc2cc(Br)c(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C18H16BrN3O5S/c19-15-8-12-6-7-21(18(23)11-4-5-11)16(12)10-17(15)28(26,27)20-13-2-1-3-14(9-13)22(24)25/h1-3,8-11,20H,4-7H2
InChIKeyZTBRASNKBOYNCO-UHFFFAOYSA-N
XLogP3.46
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.31
LogP ≤ 53.46
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

5-bromo-1-(cyclopropanecarbonyl)-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-6-sulfonamide
CID 46504996
5-bromo-1-(cyclopropanecarbonyl)-N-(4-fluorophenyl)-2,3-dihydroindole-6-sulfonamide
CID 46505043
N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide
CID 7517597
N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-5-nitrobenzenesulfonamide
CID 7498834
5-bromo-N-(2-chloro-4-fluorophenyl)-1-(cyclopropanecarbonyl)-2,3-dihydroindole-6-sulfonamide
CID 46505031
4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 37162780
1-(cyclopropanecarbonyl)-N-(3-fluorophenyl)-2,3-dihydroindole-5-sulfonamide
CID 6621715
5-bromo-1-(cyclopropanecarbonyl)-N-[2-(4-methylphenyl)ethyl]-2,3-dihydroindole-6-sulfonamide
CID 46374628
5-bromo-1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-6-sulfonamide
CID 46505036
2-bromo-N-(3-nitrophenyl)benzenesulfonamide
CID 26952317
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-(3-methylphenyl)propanamide
CID 46248595
ethyl 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonylamino]benzoate
CID 46504892

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(cyclopropanecarbonyl)-N-(3-nitrophenyl)-2,3-dihydroindole-6-sulfonamide?
The IUPAC name of 5-bromo-1-(cyclopropanecarbonyl)-N-(3-nitrophenyl)-2,3-dihydroindole-6-sulfonamide (CID 46504966) is 5-bromo-1-(cyclopropanecarbonyl)-N-(3-nitrophenyl)-2,3-dihydroindole-6-sulfonamide.
What is the SMILES notation for 5-bromo-1-(cyclopropanecarbonyl)-N-(3-nitrophenyl)-2,3-dihydroindole-6-sulfonamide?
The canonical SMILES for 5-bromo-1-(cyclopropanecarbonyl)-N-(3-nitrophenyl)-2,3-dihydroindole-6-sulfonamide is O=C(C1CC1)N1CCc2cc(Br)c(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc21.
What is the InChIKey of 5-bromo-1-(cyclopropanecarbonyl)-N-(3-nitrophenyl)-2,3-dihydroindole-6-sulfonamide?
The InChIKey is ZTBRASNKBOYNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O5S/c19-15-8-12-6-7-21(18(23)11-4-5-11)16(12)10-17(15)28(26,27)20-13-2-1-3-14(9-13)22(24)25/h1-3,8-11,20H,4-7H2.
What are the key properties of 5-bromo-1-(cyclopropanecarbonyl)-N-(3-nitrophenyl)-2,3-dihydroindole-6-sulfonamide?
5-bromo-1-(cyclopropanecarbonyl)-N-(3-nitrophenyl)-2,3-dihydroindole-6-sulfonamide has a molecular weight of 466.31 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(cyclopropanecarbonyl)-N-(3-nitrophenyl)-2,3-dihydroindole-6-sulfonamide is sourced from PubChem (CID 46504966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).