N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide

C18H22FN3O4S — CID 9113670

IUPACN-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
SMILESCN(Cc1cccc(F)c1)c1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22FN3O4S/c1-18(2,3)20-27(25,26)15-8-9-16(17(11-15)22(23)24)21(4)12-13-6-5-7-14(19)10-13/h5-11,20H,12H2,1-4H3
InChIKeyZEEZCHVRGAVBSM-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.45
Rot. Bonds6

About N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide

N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide (PubChem CID 9113670) has the molecular formula C18H22FN3O4S and a molecular weight of 395.46 g/mol. Its IUPAC name is N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
PubChem CID9113670
Molecular FormulaC18H22FN3O4S
Molecular Weight395.46 g/mol
Exact Mass395.13
IUPAC NameN-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
SMILESCN(Cc1cccc(F)c1)c1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22FN3O4S/c1-18(2,3)20-27(25,26)15-8-9-16(17(11-15)22(23)24)21(4)12-13-6-5-7-14(19)10-13/h5-11,20H,12H2,1-4H3
InChIKeyZEEZCHVRGAVBSM-UHFFFAOYSA-N
XLogP3.45
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.45
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

N-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide
CID 9187566
4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 18144592
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
N-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide
CID 9113172
4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9113595
N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 46406821
[2-[(3-fluorophenyl)methyl-methylamino]-5-nitrophenyl]methanol
CID 28963677
2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline
CID 28964494
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200
N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 55346987
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9183682

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide (CID 9113670) is N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide is CN(Cc1cccc(F)c1)c1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is ZEEZCHVRGAVBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4S/c1-18(2,3)20-27(25,26)15-8-9-16(17(11-15)22(23)24)21(4)12-13-6-5-7-14(19)10-13/h5-11,20H,12H2,1-4H3.
What are the key properties of N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide?
N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 395.46 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9113670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).