N-[(1R,2R)-1-(2-fluorophenyl)-2-nitropentyl]-4-methylbenzenesulfonamide

C18H21FN2O4S — CID 122210865

IUPACN-[(1R,2R)-1-(2-fluorophenyl)-2-nitropentyl]-4-methylbenzenesulfonamide
SMILESCCC[C@H]([C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1F)[N+](=O)[O-]
InChIInChI=1S/C18H21FN2O4S/c1-3-6-17(21(22)23)18(15-7-4-5-8-16(15)19)20-26(24,25)14-11-9-13(2)10-12-14/h4-5,7-12,17-18,20H,3,6H2,1-2H3/t17-,18-/m1/s1
InChIKeyMNPTUMBHNLKPMG-QZTJIDSGSA-N
MW380.44 g/mol
LogP3.60
Rot. Bonds8

About N-[(1R,2R)-1-(2-fluorophenyl)-2-nitropentyl]-4-methylbenzenesulfonamide

N-[(1R,2R)-1-(2-fluorophenyl)-2-nitropentyl]-4-methylbenzenesulfonamide (PubChem CID 122210865) has the molecular formula C18H21FN2O4S and a molecular weight of 380.44 g/mol. Its IUPAC name is N-[(1R,2R)-1-(2-fluorophenyl)-2-nitropentyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-(2-fluorophenyl)-2-nitropentyl]-4-methylbenzenesulfonamide
PubChem CID122210865
Molecular FormulaC18H21FN2O4S
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC NameN-[(1R,2R)-1-(2-fluorophenyl)-2-nitropentyl]-4-methylbenzenesulfonamide
SMILESCCC[C@H]([C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1F)[N+](=O)[O-]
InChIInChI=1S/C18H21FN2O4S/c1-3-6-17(21(22)23)18(15-7-4-5-8-16(15)19)20-26(24,25)14-11-9-13(2)10-12-14/h4-5,7-12,17-18,20H,3,6H2,1-2H3/t17-,18-/m1/s1
InChIKeyMNPTUMBHNLKPMG-QZTJIDSGSA-N
XLogP3.60
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
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

4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
N-[(1S,2S)-2-formyl-1-phenylpentyl]-4-methylbenzenesulfonamide
CID 102510095
4-methyl-N-[(2S)-1-phenylpentan-2-yl]benzenesulfonamide
CID 45102181
N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide
CID 134984786
(1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol
CID 134882071
(2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 51857607
N-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide
CID 21427381
4-methyl-N-[(E)-1-phenylhex-1-en-3-yl]benzenesulfonamide
CID 102233869
N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide
CID 5461273
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
N-[(S)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 92711180
N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 92711179

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(2-fluorophenyl)-2-nitropentyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-1-(2-fluorophenyl)-2-nitropentyl]-4-methylbenzenesulfonamide (CID 122210865) is N-[(1R,2R)-1-(2-fluorophenyl)-2-nitropentyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-1-(2-fluorophenyl)-2-nitropentyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-1-(2-fluorophenyl)-2-nitropentyl]-4-methylbenzenesulfonamide is CCC[C@H]([C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1F)[N+](=O)[O-].
What is the InChIKey of N-[(1R,2R)-1-(2-fluorophenyl)-2-nitropentyl]-4-methylbenzenesulfonamide?
The InChIKey is MNPTUMBHNLKPMG-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H21FN2O4S/c1-3-6-17(21(22)23)18(15-7-4-5-8-16(15)19)20-26(24,25)14-11-9-13(2)10-12-14/h4-5,7-12,17-18,20H,3,6H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of N-[(1R,2R)-1-(2-fluorophenyl)-2-nitropentyl]-4-methylbenzenesulfonamide?
N-[(1R,2R)-1-(2-fluorophenyl)-2-nitropentyl]-4-methylbenzenesulfonamide has a molecular weight of 380.44 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-(2-fluorophenyl)-2-nitropentyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 122210865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).