N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide

C22H28FN3O3S2 — CID 55945310

IUPACN-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C22H28FN3O3S2/c1-16-5-8-18(9-6-16)31(28,29)25-20(11-14-30-2)22(27)24-17-7-10-21(19(23)15-17)26-12-3-4-13-26/h5-10,15,20,25H,3-4,11-14H2,1-2H3,(H,24,27)
InChIKeyKLCAMQZLSVPMIO-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.77
Rot. Bonds9

About N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide

N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide (PubChem CID 55945310) has the molecular formula C22H28FN3O3S2 and a molecular weight of 465.62 g/mol. Its IUPAC name is N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
PubChem CID55945310
Molecular FormulaC22H28FN3O3S2
Molecular Weight465.62 g/mol
Exact Mass465.16
IUPAC NameN-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C22H28FN3O3S2/c1-16-5-8-18(9-6-16)31(28,29)25-20(11-14-30-2)22(27)24-17-7-10-21(19(23)15-17)26-12-3-4-13-26/h5-10,15,20,25H,3-4,11-14H2,1-2H3,(H,24,27)
InChIKeyKLCAMQZLSVPMIO-UHFFFAOYSA-N
XLogP3.77
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46513548
N-(4-tert-butylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46651070
4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide
CID 46532913
(2S)-2-(benzenesulfonamido)-N-(3-fluorophenyl)-4-methylsulfanylbutanamide
CID 9412291
(2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
CID 92666857
3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid
CID 19032733
2-(benzenesulfonamido)-N-methyl-4-methylsulfanyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide
CID 55415507
N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55863608
(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide
CID 79024792
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 93473884
2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 43057833

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The IUPAC name of N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide (CID 55945310) is N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide.
What is the SMILES notation for N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The canonical SMILES for N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide is CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The InChIKey is KLCAMQZLSVPMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3S2/c1-16-5-8-18(9-6-16)31(28,29)25-20(11-14-30-2)22(27)24-17-7-10-21(19(23)15-17)26-12-3-4-13-26/h5-10,15,20,25H,3-4,11-14H2,1-2H3,(H,24,27).
What are the key properties of N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide has a molecular weight of 465.62 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 55945310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).