N-[(3S)-3-amino-5,5,5-trifluoro-2-oxopentyl]-4-methyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide

C19H20F3N3O5S — CID 70092789

IUPACN-[(3S)-3-amino-5,5,5-trifluoro-2-oxopentyl]-4-methyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)[C@@H](N)CC(F)(F)F)Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20F3N3O5S/c1-13-5-7-16(8-6-13)31(29,30)24(12-18(26)17(23)10-19(20,21)22)11-14-3-2-4-15(9-14)25(27)28/h2-9,17H,10-12,23H2,1H3/t17-/m0/s1
InChIKeyFYJHWKNWHJIETM-KRWDZBQOSA-N
MW459.45 g/mol
LogP2.94
Rot. Bonds9

About N-[(3S)-3-amino-5,5,5-trifluoro-2-oxopentyl]-4-methyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide

N-[(3S)-3-amino-5,5,5-trifluoro-2-oxopentyl]-4-methyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide (PubChem CID 70092789) has the molecular formula C19H20F3N3O5S and a molecular weight of 459.45 g/mol. Its IUPAC name is N-[(3S)-3-amino-5,5,5-trifluoro-2-oxopentyl]-4-methyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-amino-5,5,5-trifluoro-2-oxopentyl]-4-methyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide
PubChem CID70092789
Molecular FormulaC19H20F3N3O5S
Molecular Weight459.45 g/mol
Exact Mass459.11
IUPAC NameN-[(3S)-3-amino-5,5,5-trifluoro-2-oxopentyl]-4-methyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)[C@@H](N)CC(F)(F)F)Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20F3N3O5S/c1-13-5-7-16(8-6-13)31(29,30)24(12-18(26)17(23)10-19(20,21)22)11-14-3-2-4-15(9-14)25(27)28/h2-9,17H,10-12,23H2,1H3/t17-/m0/s1
InChIKeyFYJHWKNWHJIETM-KRWDZBQOSA-N
XLogP2.94
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 8891186
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 21380353
4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide
CID 43995324
2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 126069692
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
4-ethoxy-N-[(3-nitrophenyl)methyl]-N-prop-2-enylbenzenesulfonamide
CID 78766614
N-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide
CID 23238246
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7317776
ethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate
CID 3280981
2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
CID 126073003
ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371574
2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126072956

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-amino-5,5,5-trifluoro-2-oxopentyl]-4-methyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide?
The IUPAC name of N-[(3S)-3-amino-5,5,5-trifluoro-2-oxopentyl]-4-methyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide (CID 70092789) is N-[(3S)-3-amino-5,5,5-trifluoro-2-oxopentyl]-4-methyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[(3S)-3-amino-5,5,5-trifluoro-2-oxopentyl]-4-methyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-[(3S)-3-amino-5,5,5-trifluoro-2-oxopentyl]-4-methyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)[C@@H](N)CC(F)(F)F)Cc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(3S)-3-amino-5,5,5-trifluoro-2-oxopentyl]-4-methyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide?
The InChIKey is FYJHWKNWHJIETM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20F3N3O5S/c1-13-5-7-16(8-6-13)31(29,30)24(12-18(26)17(23)10-19(20,21)22)11-14-3-2-4-15(9-14)25(27)28/h2-9,17H,10-12,23H2,1H3/t17-/m0/s1.
What are the key properties of N-[(3S)-3-amino-5,5,5-trifluoro-2-oxopentyl]-4-methyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide?
N-[(3S)-3-amino-5,5,5-trifluoro-2-oxopentyl]-4-methyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide has a molecular weight of 459.45 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-amino-5,5,5-trifluoro-2-oxopentyl]-4-methyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 70092789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).