4-[[(1R)-3-morpholin-4-yl-1-phenylpropyl]-(sulfanylmethyl)amino]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide

C26H32F3N7O5S3 — CID 88540108

IUPAC4-[[(1R)-3-morpholin-4-yl-1-phenylpropyl]-(sulfanylmethyl)amino]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESO=S(=O)(Nc1nnc2n1CCNC2)c1ccc(N(CS)[C@H](CCN2CCOCC2)c2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C26H32F3N7O5S3/c27-26(28,29)43(37,38)23-16-20(44(39,40)33-25-32-31-24-17-30-9-11-35(24)25)6-7-22(23)36(18-42)21(19-4-2-1-3-5-19)8-10-34-12-14-41-15-13-34/h1-7,16,21,30,42H,8-15,17-18H2,(H,32,33)/t21-/m1/s1
InChIKeyNARPQPKQRPYCEY-OAQYLSRUSA-N
MW675.78 g/mol
LogP2.63
Rot. Bonds11

About 4-[[(1R)-3-morpholin-4-yl-1-phenylpropyl]-(sulfanylmethyl)amino]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide

4-[[(1R)-3-morpholin-4-yl-1-phenylpropyl]-(sulfanylmethyl)amino]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 88540108) has the molecular formula C26H32F3N7O5S3 and a molecular weight of 675.78 g/mol. Its IUPAC name is 4-[[(1R)-3-morpholin-4-yl-1-phenylpropyl]-(sulfanylmethyl)amino]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(1R)-3-morpholin-4-yl-1-phenylpropyl]-(sulfanylmethyl)amino]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID88540108
Molecular FormulaC26H32F3N7O5S3
Molecular Weight675.78 g/mol
Exact Mass675.16
IUPAC Name4-[[(1R)-3-morpholin-4-yl-1-phenylpropyl]-(sulfanylmethyl)amino]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESO=S(=O)(Nc1nnc2n1CCNC2)c1ccc(N(CS)[C@H](CCN2CCOCC2)c2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C26H32F3N7O5S3/c27-26(28,29)43(37,38)23-16-20(44(39,40)33-25-32-31-24-17-30-9-11-35(24)25)6-7-22(23)36(18-42)21(19-4-2-1-3-5-19)8-10-34-12-14-41-15-13-34/h1-7,16,21,30,42H,8-15,17-18H2,(H,32,33)/t21-/m1/s1
InChIKeyNARPQPKQRPYCEY-OAQYLSRUSA-N
XLogP2.63
TPSA138.76 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.78
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-3-morpholin-4-yl-1-phenylpropyl]-(sulfanylmethyl)amino]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[[(1R)-3-morpholin-4-yl-1-phenylpropyl]-(sulfanylmethyl)amino]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 88540108) is 4-[[(1R)-3-morpholin-4-yl-1-phenylpropyl]-(sulfanylmethyl)amino]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(1R)-3-morpholin-4-yl-1-phenylpropyl]-(sulfanylmethyl)amino]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[[(1R)-3-morpholin-4-yl-1-phenylpropyl]-(sulfanylmethyl)amino]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide is O=S(=O)(Nc1nnc2n1CCNC2)c1ccc(N(CS)[C@H](CCN2CCOCC2)c2ccccc2)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-[[(1R)-3-morpholin-4-yl-1-phenylpropyl]-(sulfanylmethyl)amino]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is NARPQPKQRPYCEY-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32F3N7O5S3/c27-26(28,29)43(37,38)23-16-20(44(39,40)33-25-32-31-24-17-30-9-11-35(24)25)6-7-22(23)36(18-42)21(19-4-2-1-3-5-19)8-10-34-12-14-41-15-13-34/h1-7,16,21,30,42H,8-15,17-18H2,(H,32,33)/t21-/m1/s1.
What are the key properties of 4-[[(1R)-3-morpholin-4-yl-1-phenylpropyl]-(sulfanylmethyl)amino]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[[(1R)-3-morpholin-4-yl-1-phenylpropyl]-(sulfanylmethyl)amino]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 675.78 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-3-morpholin-4-yl-1-phenylpropyl]-(sulfanylmethyl)amino]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 88540108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).