(2S,3S)-3-amino-2-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide

C22H31F3N4O4S — CID 23647714

IUPAC(2S,3S)-3-amino-2-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)[C@@H](C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H31F3N4O4S/c1-28(2)21(30)19(20(26)22(31)29-10-9-15(24)12-29)13-3-6-16(7-4-13)27-34(32,33)18-8-5-14(23)11-17(18)25/h5,8,11,13,15-16,19-20,27H,3-4,6-7,9-10,12,26H2,1-2H3/t13?,15-,16?,19-,20-/m0/s1
InChIKeyUYJJHUSVSWNRCU-CNJFGLLESA-N
MW504.58 g/mol
LogP1.40
Rot. Bonds7

About (2S,3S)-3-amino-2-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide

(2S,3S)-3-amino-2-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide (PubChem CID 23647714) has the molecular formula C22H31F3N4O4S and a molecular weight of 504.58 g/mol. Its IUPAC name is (2S,3S)-3-amino-2-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide.

Molecular Properties

Compound Name(2S,3S)-3-amino-2-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide
PubChem CID23647714
Molecular FormulaC22H31F3N4O4S
Molecular Weight504.58 g/mol
Exact Mass504.20
IUPAC Name(2S,3S)-3-amino-2-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)[C@@H](C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H31F3N4O4S/c1-28(2)21(30)19(20(26)22(31)29-10-9-15(24)12-29)13-3-6-16(7-4-13)27-34(32,33)18-8-5-14(23)11-17(18)25/h5,8,11,13,15-16,19-20,27H,3-4,6-7,9-10,12,26H2,1-2H3/t13?,15-,16?,19-,20-/m0/s1
InChIKeyUYJJHUSVSWNRCU-CNJFGLLESA-N
XLogP1.40
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-amino-2-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide with MolForge

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Related Compounds

N-[4-(1-amino-2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]-2,4-difluorobenzenesulfonamide
CID 67182855
N-(1-acetylpiperidin-4-yl)-2,4-difluorobenzenesulfonamide
CID 18141486
N-[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-2,4-difluorobenzenesulfonamide
CID 67392962
(2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 11777801
2,5-difluoro-N-[1-(3-methylbutanoyl)piperidin-4-yl]benzenesulfonamide
CID 52767566
2,4-difluoro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
CID 55906494
(3S)-2-amino-3-(3,5-difluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 67554893
(1S,2S,4S)-4-[(2,4-difluorophenyl)sulfonylamino]-2-(4-fluorophenyl)-N,N-dimethylcyclopentane-1-carboxamide
CID 146120120
2,4-difluoro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79684830
1-(2,4-difluorophenyl)sulfonyl-3-fluoropiperidine
CID 142458057
N-(2-amino-1-cyclopentylethyl)-2,4-difluorobenzenesulfonamide
CID 106737805
3-fluoro-4-[(4-methylcyclohexyl)sulfamoyl]benzoic acid
CID 79180239

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-2-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide?
The IUPAC name of (2S,3S)-3-amino-2-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide (CID 23647714) is (2S,3S)-3-amino-2-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide.
What is the SMILES notation for (2S,3S)-3-amino-2-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide?
The canonical SMILES for (2S,3S)-3-amino-2-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide is CN(C)C(=O)[C@@H](C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of (2S,3S)-3-amino-2-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide?
The InChIKey is UYJJHUSVSWNRCU-CNJFGLLESA-N. The full InChI is InChI=1S/C22H31F3N4O4S/c1-28(2)21(30)19(20(26)22(31)29-10-9-15(24)12-29)13-3-6-16(7-4-13)27-34(32,33)18-8-5-14(23)11-17(18)25/h5,8,11,13,15-16,19-20,27H,3-4,6-7,9-10,12,26H2,1-2H3/t13?,15-,16?,19-,20-/m0/s1.
What are the key properties of (2S,3S)-3-amino-2-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide?
(2S,3S)-3-amino-2-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide has a molecular weight of 504.58 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-2-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide is sourced from PubChem (CID 23647714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).