(3S)-2-[3-(dimethylsulfamoyl)quinolin-2-yl]oxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-phenylbutanamide

C25H30N4O5S — CID 140764076

IUPAC(3S)-2-[3-(dimethylsulfamoyl)quinolin-2-yl]oxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-phenylbutanamide
SMILESCN(C)S(=O)(=O)c1cc2ccccc2nc1OC(C(N)=O)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C25H30N4O5S/c1-28(2)35(32,33)22-14-18-10-6-7-11-21(18)27-25(22)34-23(24(26)31)20(17-8-4-3-5-9-17)16-29-13-12-19(30)15-29/h3-11,14,19-20,23,30H,12-13,15-16H2,1-2H3,(H2,26,31)/t19-,20+,23?/m0/s1
InChIKeyJHKYNPHWYVYTAC-RCCQNZRSSA-N
MW498.61 g/mol
LogP1.57
Rot. Bonds9

About (3S)-2-[3-(dimethylsulfamoyl)quinolin-2-yl]oxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-phenylbutanamide

(3S)-2-[3-(dimethylsulfamoyl)quinolin-2-yl]oxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-phenylbutanamide (PubChem CID 140764076) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is (3S)-2-[3-(dimethylsulfamoyl)quinolin-2-yl]oxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-2-[3-(dimethylsulfamoyl)quinolin-2-yl]oxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-phenylbutanamide
PubChem CID140764076
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name(3S)-2-[3-(dimethylsulfamoyl)quinolin-2-yl]oxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-phenylbutanamide
SMILESCN(C)S(=O)(=O)c1cc2ccccc2nc1OC(C(N)=O)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C25H30N4O5S/c1-28(2)35(32,33)22-14-18-10-6-7-11-21(18)27-25(22)34-23(24(26)31)20(17-8-4-3-5-9-17)16-29-13-12-19(30)15-29/h3-11,14,19-20,23,30H,12-13,15-16H2,1-2H3,(H2,26,31)/t19-,20+,23?/m0/s1
InChIKeyJHKYNPHWYVYTAC-RCCQNZRSSA-N
XLogP1.57
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-phenyl-2-quinolin-2-yloxybutanamide
CID 140764114
(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-phenyl-2-quinolin-6-yloxybutanamide
CID 140764119
N-[2-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-8-(dimethylsulfamoyl)quinolin-5-yl]oxyacetamide
CID 140764137
4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N,N-dimethylbenzamide
CID 57208985
2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide
CID 59946023
5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 22177137
1-(2-amino-2-phenylethyl)pyrrolidin-3-ol
CID 18939029
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(N-methylanilino)acetamide
CID 21074159
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-1-(4-methylsulfonylphenyl)methanesulfonamide
CID 67839495
azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 19746392
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2,2-diphenylpropanamide;hydrochloride
CID 68537889
2-(2-cyanoanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
CID 11485758

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3-(dimethylsulfamoyl)quinolin-2-yl]oxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-phenylbutanamide?
The IUPAC name of (3S)-2-[3-(dimethylsulfamoyl)quinolin-2-yl]oxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-phenylbutanamide (CID 140764076) is (3S)-2-[3-(dimethylsulfamoyl)quinolin-2-yl]oxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-phenylbutanamide.
What is the SMILES notation for (3S)-2-[3-(dimethylsulfamoyl)quinolin-2-yl]oxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-phenylbutanamide?
The canonical SMILES for (3S)-2-[3-(dimethylsulfamoyl)quinolin-2-yl]oxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-phenylbutanamide is CN(C)S(=O)(=O)c1cc2ccccc2nc1OC(C(N)=O)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of (3S)-2-[3-(dimethylsulfamoyl)quinolin-2-yl]oxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-phenylbutanamide?
The InChIKey is JHKYNPHWYVYTAC-RCCQNZRSSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-28(2)35(32,33)22-14-18-10-6-7-11-21(18)27-25(22)34-23(24(26)31)20(17-8-4-3-5-9-17)16-29-13-12-19(30)15-29/h3-11,14,19-20,23,30H,12-13,15-16H2,1-2H3,(H2,26,31)/t19-,20+,23?/m0/s1.
What are the key properties of (3S)-2-[3-(dimethylsulfamoyl)quinolin-2-yl]oxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-phenylbutanamide?
(3S)-2-[3-(dimethylsulfamoyl)quinolin-2-yl]oxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-phenylbutanamide has a molecular weight of 498.61 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[3-(dimethylsulfamoyl)quinolin-2-yl]oxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-phenylbutanamide is sourced from PubChem (CID 140764076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).