N-[(2S)-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-yl]-4-nitrobenzenesulfonamide

C13H18F3N3O4S — CID 162538188

IUPACN-[(2S)-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-yl]-4-nitrobenzenesulfonamide
SMILESCC(C)[C@@H](CNCC(F)(F)F)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18F3N3O4S/c1-9(2)12(7-17-8-13(14,15)16)18-24(22,23)11-5-3-10(4-6-11)19(20)21/h3-6,9,12,17-18H,7-8H2,1-2H3/t12-/m1/s1
InChIKeyFUHBBEZRZSEJFG-GFCCVEGCSA-N
MW369.37 g/mol
LogP2.05
Rot. Bonds8

About N-[(2S)-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-yl]-4-nitrobenzenesulfonamide

N-[(2S)-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-yl]-4-nitrobenzenesulfonamide (PubChem CID 162538188) has the molecular formula C13H18F3N3O4S and a molecular weight of 369.37 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-yl]-4-nitrobenzenesulfonamide
PubChem CID162538188
Molecular FormulaC13H18F3N3O4S
Molecular Weight369.37 g/mol
Exact Mass369.10
IUPAC NameN-[(2S)-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-yl]-4-nitrobenzenesulfonamide
SMILESCC(C)[C@@H](CNCC(F)(F)F)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18F3N3O4S/c1-9(2)12(7-17-8-13(14,15)16)18-24(22,23)11-5-3-10(4-6-11)19(20)21/h3-6,9,12,17-18H,7-8H2,1-2H3/t12-/m1/s1
InChIKeyFUHBBEZRZSEJFG-GFCCVEGCSA-N
XLogP2.05
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.05
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

4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide
CID 125136076
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442
3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 43468059
(2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 61142393
(3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid
CID 101137956
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
N-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide
CID 43606335
N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 3384458
N-[(2R)-1-(4-nitroanilino)propan-2-yl]benzenesulfonamide
CID 7302026

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S)-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-yl]-4-nitrobenzenesulfonamide (CID 162538188) is N-[(2S)-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S)-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-yl]-4-nitrobenzenesulfonamide is CC(C)[C@@H](CNCC(F)(F)F)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S)-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-yl]-4-nitrobenzenesulfonamide?
The InChIKey is FUHBBEZRZSEJFG-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18F3N3O4S/c1-9(2)12(7-17-8-13(14,15)16)18-24(22,23)11-5-3-10(4-6-11)19(20)21/h3-6,9,12,17-18H,7-8H2,1-2H3/t12-/m1/s1.
What are the key properties of N-[(2S)-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-yl]-4-nitrobenzenesulfonamide?
N-[(2S)-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-yl]-4-nitrobenzenesulfonamide has a molecular weight of 369.37 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 162538188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).