N-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide

C22H28FN3O3S2 — CID 55338738

IUPACN-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H28FN3O3S2/c1-30-14-12-20(25-31(28,29)21-10-6-5-9-19(21)23)22(27)24-18-11-13-26(16-18)15-17-7-3-2-4-8-17/h2-10,18,20,25H,11-16H2,1H3,(H,24,27)
InChIKeyBWWSRNKGEPDZBG-UHFFFAOYSA-N
MW465.62 g/mol
LogP2.62
Rot. Bonds10

About N-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide

N-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide (PubChem CID 55338738) has the molecular formula C22H28FN3O3S2 and a molecular weight of 465.62 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
PubChem CID55338738
Molecular FormulaC22H28FN3O3S2
Molecular Weight465.62 g/mol
Exact Mass465.16
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H28FN3O3S2/c1-30-14-12-20(25-31(28,29)21-10-6-5-9-19(21)23)22(27)24-18-11-13-26(16-18)15-17-7-3-2-4-8-17/h2-10,18,20,25H,11-16H2,1H3,(H,24,27)
InChIKeyBWWSRNKGEPDZBG-UHFFFAOYSA-N
XLogP2.62
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
CID 92533441
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55527382
N-(4-fluorophenyl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55333970
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(2-morpholin-4-ylpropyl)butanamide
CID 55638466
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-3-ylmethyl)butanamide
CID 55689276
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 55340951
N-(1-benzylpiperidin-4-yl)-2-[(4-bromophenyl)sulfonylamino]pentanamide
CID 42702862
N-[1-[(1-benzylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 42910422
N-[1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
CID 55859325
2-[(2-fluorophenyl)sulfonylamino]-N-(4-methyl-2-morpholin-4-ylpentyl)-4-methylsulfanylbutanamide
CID 55521691
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(2,5-difluorophenyl)sulfanylacetamide
CID 8871168

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide (CID 55338738) is N-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide is CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The InChIKey is BWWSRNKGEPDZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3S2/c1-30-14-12-20(25-31(28,29)21-10-6-5-9-19(21)23)22(27)24-18-11-13-26(16-18)15-17-7-3-2-4-8-17/h2-10,18,20,25H,11-16H2,1H3,(H,24,27).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
N-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide has a molecular weight of 465.62 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 55338738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).