N-[1-fluoro-1-(4-nitrophenyl)ethyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide

C19H14FN3O5S — CID 66906219

IUPACN-[1-fluoro-1-(4-nitrophenyl)ethyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
SMILESCC(F)(NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14FN3O5S/c1-19(20,11-5-7-12(8-6-11)23(25)26)22-29(27,28)16-10-9-15-17-13(16)3-2-4-14(17)18(24)21-15/h2-10,22H,1H3,(H,21,24)
InChIKeyNEHHDXDTBOOYIK-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.43
Rot. Bonds5

About N-[1-fluoro-1-(4-nitrophenyl)ethyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide

N-[1-fluoro-1-(4-nitrophenyl)ethyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide (PubChem CID 66906219) has the molecular formula C19H14FN3O5S and a molecular weight of 415.40 g/mol. Its IUPAC name is N-[1-fluoro-1-(4-nitrophenyl)ethyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound NameN-[1-fluoro-1-(4-nitrophenyl)ethyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
PubChem CID66906219
Molecular FormulaC19H14FN3O5S
Molecular Weight415.40 g/mol
Exact Mass415.06
IUPAC NameN-[1-fluoro-1-(4-nitrophenyl)ethyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
SMILESCC(F)(NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14FN3O5S/c1-19(20,11-5-7-12(8-6-11)23(25)26)22-29(27,28)16-10-9-15-17-13(16)3-2-4-14(17)18(24)21-15/h2-10,22H,1H3,(H,21,24)
InChIKeyNEHHDXDTBOOYIK-UHFFFAOYSA-N
XLogP3.43
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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-[2-(2-hydroxyethylamino)-5-nitrophenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
CID 55662991
2-oxo-N-[4-(phenylsulfamoyl)phenyl]-1H-benzo[cd]indole-6-sulfonamide
CID 55662957
N-(3-acetylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
CID 15942931
2-oxo-N-[3-(sulfamoylamino)phenyl]-1H-benzo[cd]indole-6-sulfonamide
CID 55896537
[1,1-difluoro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentyl]phosphonic acid
CID 46888417
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
CID 55879660
(E)-3-(4-nitrophenyl)-N-(2-oxo-1H-benzo[cd]indol-6-yl)prop-2-enamide
CID 5451785
N-(2-chloro-4-methylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
CID 134025383
2-oxo-N-(3-phenoxyphenyl)-1H-benzo[cd]indole-6-sulfonamide
CID 52698680
N-(2-methylquinolin-3-yl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
CID 166179424
2,4-dinitro-N-(2-oxo-1H-benzo[cd]indol-6-yl)benzamide
CID 3248684
3,5-dimethyl-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzoic acid
CID 52861291

Frequently Asked Questions

What is the IUPAC name of N-[1-fluoro-1-(4-nitrophenyl)ethyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The IUPAC name of N-[1-fluoro-1-(4-nitrophenyl)ethyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide (CID 66906219) is N-[1-fluoro-1-(4-nitrophenyl)ethyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide.
What is the SMILES notation for N-[1-fluoro-1-(4-nitrophenyl)ethyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The canonical SMILES for N-[1-fluoro-1-(4-nitrophenyl)ethyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide is CC(F)(NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-fluoro-1-(4-nitrophenyl)ethyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The InChIKey is NEHHDXDTBOOYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O5S/c1-19(20,11-5-7-12(8-6-11)23(25)26)22-29(27,28)16-10-9-15-17-13(16)3-2-4-14(17)18(24)21-15/h2-10,22H,1H3,(H,21,24).
What are the key properties of N-[1-fluoro-1-(4-nitrophenyl)ethyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
N-[1-fluoro-1-(4-nitrophenyl)ethyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide has a molecular weight of 415.40 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-fluoro-1-(4-nitrophenyl)ethyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 66906219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).