N-[2-(methylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride

C14H21ClF3N3O3S — CID 119503433

IUPACN-[2-(methylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride
SMILESCNCCNC(=O)CCCNS(=O)(=O)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C14H20F3N3O3S.ClH/c1-18-8-9-19-13(21)6-3-7-20-24(22,23)12-5-2-4-11(10-12)14(15,16)17;/h2,4-5,10,18,20H,3,6-9H2,1H3,(H,19,21);1H
InChIKeyGJCSSHKURYIVJL-UHFFFAOYSA-N
MW403.85 g/mol
LogP1.52
Rot. Bonds9

About N-[2-(methylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride

N-[2-(methylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride (PubChem CID 119503433) has the molecular formula C14H21ClF3N3O3S and a molecular weight of 403.85 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride
PubChem CID119503433
Molecular FormulaC14H21ClF3N3O3S
Molecular Weight403.85 g/mol
Exact Mass403.09
IUPAC NameN-[2-(methylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride
SMILESCNCCNC(=O)CCCNS(=O)(=O)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C14H20F3N3O3S.ClH/c1-18-8-9-19-13(21)6-3-7-20-24(22,23)12-5-2-4-11(10-12)14(15,16)17;/h2,4-5,10,18,20H,3,6-9H2,1H3,(H,19,21);1H
InChIKeyGJCSSHKURYIVJL-UHFFFAOYSA-N
XLogP1.52
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 51.52
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-[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)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride
CID 119524320
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119704291
4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
CID 119170505
N-[2-(benzenesulfonamido)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119704245
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55547144
N-(2-thiophen-2-ylethyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 24628332
N-benzyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 26534767
N-[2-(ethylamino)ethyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 119509116
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 9302241
N-octyl-3-(trifluoromethyl)benzenesulfonamide
CID 67803477

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride?
The IUPAC name of N-[2-(methylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride (CID 119503433) is N-[2-(methylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride.
What is the SMILES notation for N-[2-(methylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride?
The canonical SMILES for N-[2-(methylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride is CNCCNC(=O)CCCNS(=O)(=O)c1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of N-[2-(methylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride?
The InChIKey is GJCSSHKURYIVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O3S.ClH/c1-18-8-9-19-13(21)6-3-7-20-24(22,23)12-5-2-4-11(10-12)14(15,16)17;/h2,4-5,10,18,20H,3,6-9H2,1H3,(H,19,21);1H.
What are the key properties of N-[2-(methylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride?
N-[2-(methylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride has a molecular weight of 403.85 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride is sourced from PubChem (CID 119503433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).