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

C23H30F3N3O5S3 — CID 58080177

IUPAC4-[[(2R)-4-[(3R)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCC[C@@H]1COCCN1CC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H30F3N3O5S3/c1-2-18-15-34-13-12-29(18)11-10-17(16-35-19-6-4-3-5-7-19)28-21-9-8-20(37(27,32)33)14-22(21)36(30,31)23(24,25)26/h3-9,14,17-18,28H,2,10-13,15-16H2,1H3,(H2,27,32,33)/t17-,18-/m1/s1
InChIKeySTLMSBAISJMEMM-QZTJIDSGSA-N
MW581.70 g/mol
LogP3.70
Rot. Bonds11

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

4-[[(2R)-4-[(3R)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 58080177) has the molecular formula C23H30F3N3O5S3 and a molecular weight of 581.70 g/mol. Its IUPAC name is 4-[[(2R)-4-[(3R)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(2R)-4-[(3R)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID58080177
Molecular FormulaC23H30F3N3O5S3
Molecular Weight581.70 g/mol
Exact Mass581.13
IUPAC Name4-[[(2R)-4-[(3R)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCC[C@@H]1COCCN1CC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H30F3N3O5S3/c1-2-18-15-34-13-12-29(18)11-10-17(16-35-19-6-4-3-5-7-19)28-21-9-8-20(37(27,32)33)14-22(21)36(30,31)23(24,25)26/h3-9,14,17-18,28H,2,10-13,15-16H2,1H3,(H2,27,32,33)/t17-,18-/m1/s1
InChIKeySTLMSBAISJMEMM-QZTJIDSGSA-N
XLogP3.70
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.70
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-[(3R)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[[(2R)-4-[(3R)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 58080177) is 4-[[(2R)-4-[(3R)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(2R)-4-[(3R)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[[(2R)-4-[(3R)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CC[C@@H]1COCCN1CC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-[[(2R)-4-[(3R)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is STLMSBAISJMEMM-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H30F3N3O5S3/c1-2-18-15-34-13-12-29(18)11-10-17(16-35-19-6-4-3-5-7-19)28-21-9-8-20(37(27,32)33)14-22(21)36(30,31)23(24,25)26/h3-9,14,17-18,28H,2,10-13,15-16H2,1H3,(H2,27,32,33)/t17-,18-/m1/s1.
What are the key properties of 4-[[(2R)-4-[(3R)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[[(2R)-4-[(3R)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 581.70 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-[(3R)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 58080177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).