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

C21H26F3N3O5S3 — CID 25058454

IUPAC4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N[C@H](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)/t16-/m1/s1
InChIKeyWDHCLDUKGHLEOU-MRXNPFEDSA-N
MW553.65 g/mol
LogP2.92
Rot. Bonds10

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

4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 25058454) has the molecular formula C21H26F3N3O5S3 and a molecular weight of 553.65 g/mol. Its IUPAC name is 4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID25058454
Molecular FormulaC21H26F3N3O5S3
Molecular Weight553.65 g/mol
Exact Mass553.10
IUPAC Name4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N[C@H](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)/t16-/m1/s1
InChIKeyWDHCLDUKGHLEOU-MRXNPFEDSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 25058454) is 4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is WDHCLDUKGHLEOU-MRXNPFEDSA-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)/t16-/m1/s1.
What are the key properties of 4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[[(2R)-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-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 25058454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).