N-[3-benzylsulfonyl-1-[(4-hydroxypyrrolidin-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid

C21H29F3N4O8S — CID 131726314

IUPACN-[3-benzylsulfonyl-1-[(4-hydroxypyrrolidin-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CNCC1O)C(CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O6S.C2HF3O2/c24-17-11-20-10-15(17)21-18(25)16(22-19(26)23-6-8-29-9-7-23)13-30(27,28)12-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,15-17,20,24H,6-13H2,(H,21,25)(H,22,26);(H,6,7)
InChIKeyPIEOAIOKHGEMNY-UHFFFAOYSA-N
MW554.54 g/mol
LogP-0.91
Rot. Bonds7

About N-[3-benzylsulfonyl-1-[(4-hydroxypyrrolidin-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[3-benzylsulfonyl-1-[(4-hydroxypyrrolidin-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 131726314) has the molecular formula C21H29F3N4O8S and a molecular weight of 554.54 g/mol. Its IUPAC name is N-[3-benzylsulfonyl-1-[(4-hydroxypyrrolidin-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-benzylsulfonyl-1-[(4-hydroxypyrrolidin-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID131726314
Molecular FormulaC21H29F3N4O8S
Molecular Weight554.54 g/mol
Exact Mass554.17
IUPAC NameN-[3-benzylsulfonyl-1-[(4-hydroxypyrrolidin-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CNCC1O)C(CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O6S.C2HF3O2/c24-17-11-20-10-15(17)21-18(25)16(22-19(26)23-6-8-29-9-7-23)13-30(27,28)12-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,15-17,20,24H,6-13H2,(H,21,25)(H,22,26);(H,6,7)
InChIKeyPIEOAIOKHGEMNY-UHFFFAOYSA-N
XLogP-0.91
TPSA174.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 5-0.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-benzylsulfonyl-1-[(4-hydroxypyrrolidin-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-benzylsulfonyl-1-[(4-hydroxypyrrolidin-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 131726314) is N-[3-benzylsulfonyl-1-[(4-hydroxypyrrolidin-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-benzylsulfonyl-1-[(4-hydroxypyrrolidin-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-benzylsulfonyl-1-[(4-hydroxypyrrolidin-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CNCC1O)C(CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-benzylsulfonyl-1-[(4-hydroxypyrrolidin-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PIEOAIOKHGEMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O6S.C2HF3O2/c24-17-11-20-10-15(17)21-18(25)16(22-19(26)23-6-8-29-9-7-23)13-30(27,28)12-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,15-17,20,24H,6-13H2,(H,21,25)(H,22,26);(H,6,7).
What are the key properties of N-[3-benzylsulfonyl-1-[(4-hydroxypyrrolidin-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[3-benzylsulfonyl-1-[(4-hydroxypyrrolidin-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 554.54 g/mol, XLogP of -0.91, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzylsulfonyl-1-[(4-hydroxypyrrolidin-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131726314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).