N-[1-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide

C11H16FN3O4S — CID 63860412

IUPACN-[1-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide
SMILESCC(C)(CNc1cc(F)ccc1[N+](=O)[O-])NS(C)(=O)=O
InChIInChI=1S/C11H16FN3O4S/c1-11(2,14-20(3,18)19)7-13-9-6-8(12)4-5-10(9)15(16)17/h4-6,13-14H,7H2,1-3H3
InChIKeyOXVPYSCZUCIXFR-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.47
Rot. Bonds6

About N-[1-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide

N-[1-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide (PubChem CID 63860412) has the molecular formula C11H16FN3O4S and a molecular weight of 305.33 g/mol. Its IUPAC name is N-[1-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide
PubChem CID63860412
Molecular FormulaC11H16FN3O4S
Molecular Weight305.33 g/mol
Exact Mass305.08
IUPAC NameN-[1-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide
SMILESCC(C)(CNc1cc(F)ccc1[N+](=O)[O-])NS(C)(=O)=O
InChIInChI=1S/C11H16FN3O4S/c1-11(2,14-20(3,18)19)7-13-9-6-8(12)4-5-10(9)15(16)17/h4-6,13-14H,7H2,1-3H3
InChIKeyOXVPYSCZUCIXFR-UHFFFAOYSA-N
XLogP1.47
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.47
H-Bond Donors ≤ 52
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-[1-(5-bromo-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide
CID 65343659
N-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide
CID 63858648
1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 62377293
N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide
CID 107302314
3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
CID 113307936
5-fluoro-2-nitro-N-propylaniline
CID 50987928
1-bromo-N-(5-fluoro-2-nitrophenyl)methanesulfonamide
CID 83085584
5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline
CID 114174355
N-[2-methyl-1-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]propan-2-yl]methanesulfonamide
CID 80818699
N-[2-methyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]propan-2-yl]methanesulfonamide
CID 83269054
5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 62376423
N-[1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide
CID 107349186

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide?
The IUPAC name of N-[1-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide (CID 63860412) is N-[1-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[1-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide?
The canonical SMILES for N-[1-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide is CC(C)(CNc1cc(F)ccc1[N+](=O)[O-])NS(C)(=O)=O.
What is the InChIKey of N-[1-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide?
The InChIKey is OXVPYSCZUCIXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O4S/c1-11(2,14-20(3,18)19)7-13-9-6-8(12)4-5-10(9)15(16)17/h4-6,13-14H,7H2,1-3H3.
What are the key properties of N-[1-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide?
N-[1-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide has a molecular weight of 305.33 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide is sourced from PubChem (CID 63860412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).