N-(1-amino-2-methylpropan-2-yl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride

C15H23ClF3N3O3S — CID 119524320

IUPACN-(1-amino-2-methylpropan-2-yl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride
SMILESCC(C)(CN)NC(=O)CCCNS(=O)(=O)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C15H22F3N3O3S.ClH/c1-14(2,10-19)21-13(22)7-4-8-20-25(23,24)12-6-3-5-11(9-12)15(16,17)18;/h3,5-6,9,20H,4,7-8,10,19H2,1-2H3,(H,21,22);1H
InChIKeyNVRFOXLGMHDEQF-UHFFFAOYSA-N
MW417.88 g/mol
LogP2.04
Rot. Bonds8

About N-(1-amino-2-methylpropan-2-yl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride

N-(1-amino-2-methylpropan-2-yl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride (PubChem CID 119524320) has the molecular formula C15H23ClF3N3O3S and a molecular weight of 417.88 g/mol. Its IUPAC name is N-(1-amino-2-methylpropan-2-yl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-2-methylpropan-2-yl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride
PubChem CID119524320
Molecular FormulaC15H23ClF3N3O3S
Molecular Weight417.88 g/mol
Exact Mass417.11
IUPAC NameN-(1-amino-2-methylpropan-2-yl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride
SMILESCC(C)(CN)NC(=O)CCCNS(=O)(=O)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C15H22F3N3O3S.ClH/c1-14(2,10-19)21-13(22)7-4-8-20-25(23,24)12-6-3-5-11(9-12)15(16,17)18;/h3,5-6,9,20H,4,7-8,10,19H2,1-2H3,(H,21,22);1H
InChIKeyNVRFOXLGMHDEQF-UHFFFAOYSA-N
XLogP2.04
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(methylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride
CID 119503433
N-[3-(methylamino)propyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride
CID 119433256
2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoylamino]acetic acid
CID 119350481
N-(1-amino-2-methylpropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119975376
N-(2-amino-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988015
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62667844
N-dodecyl-3-(trifluoromethyl)benzenesulfonamide
CID 23358572
N-octyl-3-(trifluoromethyl)benzenesulfonamide
CID 67803477
N-(1-amino-2-methylpropan-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 119524236
N-piperidin-3-yl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride
CID 119428190
2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 43050757
4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
CID 119170505

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methylpropan-2-yl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride?
The IUPAC name of N-(1-amino-2-methylpropan-2-yl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride (CID 119524320) is N-(1-amino-2-methylpropan-2-yl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride.
What is the SMILES notation for N-(1-amino-2-methylpropan-2-yl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride?
The canonical SMILES for N-(1-amino-2-methylpropan-2-yl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride is CC(C)(CN)NC(=O)CCCNS(=O)(=O)c1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of N-(1-amino-2-methylpropan-2-yl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride?
The InChIKey is NVRFOXLGMHDEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O3S.ClH/c1-14(2,10-19)21-13(22)7-4-8-20-25(23,24)12-6-3-5-11(9-12)15(16,17)18;/h3,5-6,9,20H,4,7-8,10,19H2,1-2H3,(H,21,22);1H.
What are the key properties of N-(1-amino-2-methylpropan-2-yl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride?
N-(1-amino-2-methylpropan-2-yl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride has a molecular weight of 417.88 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methylpropan-2-yl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride is sourced from PubChem (CID 119524320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).