N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide

C16H22F3N3O3S — CID 119486455

IUPACN-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESNCC1CCN(C(=O)CCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H22F3N3O3S/c17-16(18,19)13-3-1-4-14(9-13)26(24,25)21-7-2-5-15(23)22-8-6-12(10-20)11-22/h1,3-4,9,12,21H,2,5-8,10-11,20H2
InChIKeyYFVXRGATMOCVTD-UHFFFAOYSA-N
MW393.43 g/mol
LogP1.57
Rot. Bonds7

About N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide

N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 119486455) has the molecular formula C16H22F3N3O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID119486455
Molecular FormulaC16H22F3N3O3S
Molecular Weight393.43 g/mol
Exact Mass393.13
IUPAC NameN-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESNCC1CCN(C(=O)CCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H22F3N3O3S/c17-16(18,19)13-3-1-4-14(9-13)26(24,25)21-7-2-5-15(23)22-8-6-12(10-20)11-22/h1,3-4,9,12,21H,2,5-8,10-11,20H2
InChIKeyYFVXRGATMOCVTD-UHFFFAOYSA-N
XLogP1.57
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.57
H-Bond Donors ≤ 52
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-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119413147
N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 119485949
4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 152770738
N-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 86813747
N-(1-amino-2-methylpropan-2-yl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride
CID 119524320
N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 119484362
2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoylamino]acetic acid
CID 119350481
N-piperidin-3-yl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride
CID 119428190
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(cyclopropylmethyl)benzenesulfonamide
CID 119486514
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62667844
N-[[1-[(3S)-3-(1,2,4-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 175974815
N-[2-(methylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride
CID 119503433

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide (CID 119486455) is N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide is NCC1CCN(C(=O)CCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YFVXRGATMOCVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3S/c17-16(18,19)13-3-1-4-14(9-13)26(24,25)21-7-2-5-15(23)22-8-6-12(10-20)11-22/h1,3-4,9,12,21H,2,5-8,10-11,20H2.
What are the key properties of N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 393.43 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 119486455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).