4-[[(4R)-4-[4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazin-1-yl]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C40H50F4N4O5S3Si — CID 66728341

IUPAC4-[[(4R)-4-[4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazin-1-yl]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCC(C[C@@H](Sc1ccccc1)N1CCN(C[C@@H](CF)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C40H50F4N4O5S3Si/c1-30(46-36-21-20-33(56(45,51)52)27-37(36)55(49,50)40(42,43)44)26-38(54-32-14-8-5-9-15-32)48-24-22-47(23-25-48)29-31(28-41)53-57(39(2,3)4,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-21,27,30-31,38,46H,22-26,28-29H2,1-4H3,(H2,45,51,52)/t30?,31-,38-/m1/s1
InChIKeyNYGINSKEGJMSCM-JBYIVSFLSA-N
MW867.14 g/mol
LogP6.47
Rot. Bonds16

About 4-[[(4R)-4-[4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazin-1-yl]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

4-[[(4R)-4-[4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazin-1-yl]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 66728341) has the molecular formula C40H50F4N4O5S3Si and a molecular weight of 867.14 g/mol. Its IUPAC name is 4-[[(4R)-4-[4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazin-1-yl]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(4R)-4-[4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazin-1-yl]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID66728341
Molecular FormulaC40H50F4N4O5S3Si
Molecular Weight867.14 g/mol
Exact Mass866.26
IUPAC Name4-[[(4R)-4-[4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazin-1-yl]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCC(C[C@@H](Sc1ccccc1)N1CCN(C[C@@H](CF)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C40H50F4N4O5S3Si/c1-30(46-36-21-20-33(56(45,51)52)27-37(36)55(49,50)40(42,43)44)26-38(54-32-14-8-5-9-15-32)48-24-22-47(23-25-48)29-31(28-41)53-57(39(2,3)4,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-21,27,30-31,38,46H,22-26,28-29H2,1-4H3,(H2,45,51,52)/t30?,31-,38-/m1/s1
InChIKeyNYGINSKEGJMSCM-JBYIVSFLSA-N
XLogP6.47
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.14
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-4-[4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazin-1-yl]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[[(4R)-4-[4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazin-1-yl]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 66728341) is 4-[[(4R)-4-[4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazin-1-yl]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(4R)-4-[4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazin-1-yl]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[[(4R)-4-[4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazin-1-yl]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CC(C[C@@H](Sc1ccccc1)N1CCN(C[C@@H](CF)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-[[(4R)-4-[4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazin-1-yl]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is NYGINSKEGJMSCM-JBYIVSFLSA-N. The full InChI is InChI=1S/C40H50F4N4O5S3Si/c1-30(46-36-21-20-33(56(45,51)52)27-37(36)55(49,50)40(42,43)44)26-38(54-32-14-8-5-9-15-32)48-24-22-47(23-25-48)29-31(28-41)53-57(39(2,3)4,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-21,27,30-31,38,46H,22-26,28-29H2,1-4H3,(H2,45,51,52)/t30?,31-,38-/m1/s1.
What are the key properties of 4-[[(4R)-4-[4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazin-1-yl]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[[(4R)-4-[4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazin-1-yl]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 867.14 g/mol, XLogP of 6.47, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-4-[4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazin-1-yl]-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 66728341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).