4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C21H26F3N3O5S3 — CID 66723667

IUPAC4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NC(CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O5S3/c22-21(23,24)34(28,29)20-14-18(35(25,30)31)6-7-19(20)26-16(8-9-27-10-12-32-13-11-27)15-33-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15H2,(H2,25,30,31)
InChIKeyWDHCLDUKGHLEOU-UHFFFAOYSA-N
MW553.65 g/mol
LogP2.92
Rot. Bonds10

About 4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 66723667) has the molecular formula C21H26F3N3O5S3 and a molecular weight of 553.65 g/mol. Its IUPAC name is 4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID66723667
Molecular FormulaC21H26F3N3O5S3
Molecular Weight553.65 g/mol
Exact Mass553.10
IUPAC Name4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NC(CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O5S3/c22-21(23,24)34(28,29)20-14-18(35(25,30)31)6-7-19(20)26-16(8-9-27-10-12-32-13-11-27)15-33-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15H2,(H2,25,30,31)
InChIKeyWDHCLDUKGHLEOU-UHFFFAOYSA-N
XLogP2.92
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.65
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(4-morpholinylsulfonyl)phenyl]-3-(phenylthio)propanamide
CID 2951066
N-[4-(4-morpholinylsulfonyl)phenyl]-2-(phenylthio)propanamide
CID 2950592
4-[[(1R)-3-(4-Morpholinyl)-1-[(phenylthio)methyl]propyl]amino]-3-[(trifluoromethyl)sulfonyl]benzenesulfonamide
CID 25058454
2-(difluoromethylsulfonyl)-N-(2-methyl-2-morpholin-4-ylpropyl)aniline
CID 53542676
2,2,2-Trichloroethyl (r)-4-(4-(phenylthio)-3-((4-sulfamoyl-2-((trifluoromethyl)sulfonyl)phenyl)amino)butyl)piperazine-1-carboxylate
CID 132045917
2-fluoro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)aniline
CID 5205949
4-(2,2-Dimethylmorpholin-4-yl)-3-methylsulfonylbenzenesulfonamide
CID 72138558
4-((R)-3-Dimethylamino-1-phenylsulfanylmethyl-propylamino)-3-trifluoromethanesulfonyl-benzenesulfonamide
CID 25140035
5-[2-(2-hydroxyethylamino)phenyl]sulfonyl-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide
CID 57430563
4-[[(2R)-4-[(3R)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 58080177
4-[[(2R)-4-[(3S)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 58080200
4-((R)-4-((S)-2-((tert-butyldiphenylsilyloxy)methyl)morpholino)-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 58080232

Frequently Asked Questions

What is the IUPAC name of 4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 66723667) is 4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is NS(=O)(=O)c1ccc(NC(CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is WDHCLDUKGHLEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O5S3/c22-21(23,24)34(28,29)20-14-18(35(25,30)31)6-7-19(20)26-16(8-9-27-10-12-32-13-11-27)15-33-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15H2,(H2,25,30,31).
What are the key properties of 4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 553.65 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 66723667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).