4-[2-[[(2R)-1-[(2R)-2-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C28H30F3N3O6S3 — CID 162434536

IUPAC4-[2-[[(2R)-1-[(2R)-2-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESC[C@@H](O)[C@]1(C[C@H](CSc2ccccc2)Nc2c(S(=O)(=O)c3ccc(C(N)=O)cc3)cccc2S(=O)(=O)C(F)(F)F)CCN1
InChIInChI=1S/C28H30F3N3O6S3/c1-18(35)27(14-15-33-27)16-20(17-41-21-6-3-2-4-7-21)34-25-23(8-5-9-24(25)43(39,40)28(29,30)31)42(37,38)22-12-10-19(11-13-22)26(32)36/h2-13,18,20,33-35H,14-17H2,1H3,(H2,32,36)/t18-,20-,27-/m1/s1
InChIKeyOSRPVPRPJWRWKA-VXNLTHLCSA-N
MW657.76 g/mol
LogP3.99
Rot. Bonds12

About 4-[2-[[(2R)-1-[(2R)-2-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[2-[[(2R)-1-[(2R)-2-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 162434536) has the molecular formula C28H30F3N3O6S3 and a molecular weight of 657.76 g/mol. Its IUPAC name is 4-[2-[[(2R)-1-[(2R)-2-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[2-[[(2R)-1-[(2R)-2-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
PubChem CID162434536
Molecular FormulaC28H30F3N3O6S3
Molecular Weight657.76 g/mol
Exact Mass657.12
IUPAC Name4-[2-[[(2R)-1-[(2R)-2-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESC[C@@H](O)[C@]1(C[C@H](CSc2ccccc2)Nc2c(S(=O)(=O)c3ccc(C(N)=O)cc3)cccc2S(=O)(=O)C(F)(F)F)CCN1
InChIInChI=1S/C28H30F3N3O6S3/c1-18(35)27(14-15-33-27)16-20(17-41-21-6-3-2-4-7-21)34-25-23(8-5-9-24(25)43(39,40)28(29,30)31)42(37,38)22-12-10-19(11-13-22)26(32)36/h2-13,18,20,33-35H,14-17H2,1H3,(H2,32,36)/t18-,20-,27-/m1/s1
InChIKeyOSRPVPRPJWRWKA-VXNLTHLCSA-N
XLogP3.99
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.76
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[2-[[(2R)-1-[(2R)-2-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 68732956
4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 176788270
4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 25058454
N-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide
CID 175397509
7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 170329410
N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 165175705
4-[[(2R)-4-(2-methylsulfonylethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 175397497
4-(2-fluoropropylsulfanyl)benzamide
CID 155718332
4-[(2S)-2-[benzyl(methyl)amino]-3-[[(S)-phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]amino]propyl]benzamide
CID 166025543
N-[4-[[4-(3-hydroxyazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 156690510
4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 155229471
3-[3-[4-(diaminomethylideneamino)phenyl]sulfonyl-2-(methylamino)phenyl]-3-phenylpropanoic acid
CID 67616662

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-1-[(2R)-2-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[2-[[(2R)-1-[(2R)-2-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 162434536) is 4-[2-[[(2R)-1-[(2R)-2-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[2-[[(2R)-1-[(2R)-2-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[2-[[(2R)-1-[(2R)-2-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is C[C@@H](O)[C@]1(C[C@H](CSc2ccccc2)Nc2c(S(=O)(=O)c3ccc(C(N)=O)cc3)cccc2S(=O)(=O)C(F)(F)F)CCN1.
What is the InChIKey of 4-[2-[[(2R)-1-[(2R)-2-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The InChIKey is OSRPVPRPJWRWKA-VXNLTHLCSA-N. The full InChI is InChI=1S/C28H30F3N3O6S3/c1-18(35)27(14-15-33-27)16-20(17-41-21-6-3-2-4-7-21)34-25-23(8-5-9-24(25)43(39,40)28(29,30)31)42(37,38)22-12-10-19(11-13-22)26(32)36/h2-13,18,20,33-35H,14-17H2,1H3,(H2,32,36)/t18-,20-,27-/m1/s1.
What are the key properties of 4-[2-[[(2R)-1-[(2R)-2-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
4-[2-[[(2R)-1-[(2R)-2-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 657.76 g/mol, XLogP of 3.99, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2R)-1-[(2R)-2-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 162434536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).