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

C26H37F3N4O5S3 — CID 66723675

IUPAC4-[[(2R)-4-[(2R)-2-(diethylaminomethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCCN(CC)C[C@@H]1CN(CC[C@H](CSc2ccccc2)Nc2ccc(S(N)(=O)=O)cc2S(=O)(=O)C(F)(F)F)CCO1
InChIInChI=1S/C26H37F3N4O5S3/c1-3-32(4-2)17-21-18-33(14-15-38-21)13-12-20(19-39-22-8-6-5-7-9-22)31-24-11-10-23(41(30,36)37)16-25(24)40(34,35)26(27,28)29/h5-11,16,20-21,31H,3-4,12-15,17-19H2,1-2H3,(H2,30,36,37)/t20-,21-/m1/s1
InChIKeyXJVOWXWDVWBTSF-NHCUHLMSSA-N
MW638.80 g/mol
LogP3.63
Rot. Bonds14

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

4-[[(2R)-4-[(2R)-2-(diethylaminomethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 66723675) has the molecular formula C26H37F3N4O5S3 and a molecular weight of 638.80 g/mol. Its IUPAC name is 4-[[(2R)-4-[(2R)-2-(diethylaminomethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(2R)-4-[(2R)-2-(diethylaminomethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID66723675
Molecular FormulaC26H37F3N4O5S3
Molecular Weight638.80 g/mol
Exact Mass638.19
IUPAC Name4-[[(2R)-4-[(2R)-2-(diethylaminomethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCCN(CC)C[C@@H]1CN(CC[C@H](CSc2ccccc2)Nc2ccc(S(N)(=O)=O)cc2S(=O)(=O)C(F)(F)F)CCO1
InChIInChI=1S/C26H37F3N4O5S3/c1-3-32(4-2)17-21-18-33(14-15-38-21)13-12-20(19-39-22-8-6-5-7-9-22)31-24-11-10-23(41(30,36)37)16-25(24)40(34,35)26(27,28)29/h5-11,16,20-21,31H,3-4,12-15,17-19H2,1-2H3,(H2,30,36,37)/t20-,21-/m1/s1
InChIKeyXJVOWXWDVWBTSF-NHCUHLMSSA-N
XLogP3.63
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.80
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-[(2R)-2-(diethylaminomethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[[(2R)-4-[(2R)-2-(diethylaminomethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 66723675) is 4-[[(2R)-4-[(2R)-2-(diethylaminomethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(2R)-4-[(2R)-2-(diethylaminomethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[[(2R)-4-[(2R)-2-(diethylaminomethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CCN(CC)C[C@@H]1CN(CC[C@H](CSc2ccccc2)Nc2ccc(S(N)(=O)=O)cc2S(=O)(=O)C(F)(F)F)CCO1.
What is the InChIKey of 4-[[(2R)-4-[(2R)-2-(diethylaminomethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is XJVOWXWDVWBTSF-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H37F3N4O5S3/c1-3-32(4-2)17-21-18-33(14-15-38-21)13-12-20(19-39-22-8-6-5-7-9-22)31-24-11-10-23(41(30,36)37)16-25(24)40(34,35)26(27,28)29/h5-11,16,20-21,31H,3-4,12-15,17-19H2,1-2H3,(H2,30,36,37)/t20-,21-/m1/s1.
What are the key properties of 4-[[(2R)-4-[(2R)-2-(diethylaminomethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[[(2R)-4-[(2R)-2-(diethylaminomethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 638.80 g/mol, XLogP of 3.63, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-[(2R)-2-(diethylaminomethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 66723675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).