N-[(R)-(4-fluorophenyl)-(1H-indol-3-yl)methyl]-4-nitrobenzenesulfonamide

C21H16FN3O4S — CID 102181100

IUPACN-[(R)-(4-fluorophenyl)-(1H-indol-3-yl)methyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N[C@H](c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H16FN3O4S/c22-15-7-5-14(6-8-15)21(19-13-23-20-4-2-1-3-18(19)20)24-30(28,29)17-11-9-16(10-12-17)25(26)27/h1-13,21,23-24H/t21-/m1/s1
InChIKeyZJVJMWLNDYNUCZ-OAQYLSRUSA-N
MW425.44 g/mol
LogP4.28
Rot. Bonds6

About N-[(R)-(4-fluorophenyl)-(1H-indol-3-yl)methyl]-4-nitrobenzenesulfonamide

N-[(R)-(4-fluorophenyl)-(1H-indol-3-yl)methyl]-4-nitrobenzenesulfonamide (PubChem CID 102181100) has the molecular formula C21H16FN3O4S and a molecular weight of 425.44 g/mol. Its IUPAC name is N-[(R)-(4-fluorophenyl)-(1H-indol-3-yl)methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(R)-(4-fluorophenyl)-(1H-indol-3-yl)methyl]-4-nitrobenzenesulfonamide
PubChem CID102181100
Molecular FormulaC21H16FN3O4S
Molecular Weight425.44 g/mol
Exact Mass425.08
IUPAC NameN-[(R)-(4-fluorophenyl)-(1H-indol-3-yl)methyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N[C@H](c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H16FN3O4S/c22-15-7-5-14(6-8-15)21(19-13-23-20-4-2-1-3-18(19)20)24-30(28,29)17-11-9-16(10-12-17)25(26)27/h1-13,21,23-24H/t21-/m1/s1
InChIKeyZJVJMWLNDYNUCZ-OAQYLSRUSA-N
XLogP4.28
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1H-indol-3-yl-(4-nitrophenyl)methanol
CID 10265008
N-[(R)-(5-methoxy-1H-indol-3-yl)-phenylmethyl]benzenesulfonamide
CID 141133880
N-[(1S)-2,2,2-trichloro-1-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 1117505
1-(1H-indol-3-yl)-N-methyl-1-phenylmethanamine
CID 11322318
N-[(4-methoxy-1H-indol-3-yl)-phenylmethyl]benzenesulfonamide
CID 102386429
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide
CID 55353964
N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide
CID 8816308
N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine
CID 46817468
4-chloro-N-[cyclopropyl(1H-indol-3-yl)methyl]benzenesulfonamide
CID 138992000
N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide
CID 24895142
N-[(2R)-2-(1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide
CID 101158082

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(4-fluorophenyl)-(1H-indol-3-yl)methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(R)-(4-fluorophenyl)-(1H-indol-3-yl)methyl]-4-nitrobenzenesulfonamide (CID 102181100) is N-[(R)-(4-fluorophenyl)-(1H-indol-3-yl)methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(R)-(4-fluorophenyl)-(1H-indol-3-yl)methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(R)-(4-fluorophenyl)-(1H-indol-3-yl)methyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N[C@H](c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[(R)-(4-fluorophenyl)-(1H-indol-3-yl)methyl]-4-nitrobenzenesulfonamide?
The InChIKey is ZJVJMWLNDYNUCZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H16FN3O4S/c22-15-7-5-14(6-8-15)21(19-13-23-20-4-2-1-3-18(19)20)24-30(28,29)17-11-9-16(10-12-17)25(26)27/h1-13,21,23-24H/t21-/m1/s1.
What are the key properties of N-[(R)-(4-fluorophenyl)-(1H-indol-3-yl)methyl]-4-nitrobenzenesulfonamide?
N-[(R)-(4-fluorophenyl)-(1H-indol-3-yl)methyl]-4-nitrobenzenesulfonamide has a molecular weight of 425.44 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(4-fluorophenyl)-(1H-indol-3-yl)methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 102181100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).