[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(ethylsulfonylamino)propyl]phenyl] ethanesulfonate;2,2,2-trifluoroacetic acid

C22H28F3N3O8S2 — CID 87592024

IUPAC[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(ethylsulfonylamino)propyl]phenyl] ethanesulfonate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(OC[C@H](Cc2ccc(OS(=O)(=O)CC)cc2)NS(=O)(=O)CC)c1
InChIInChI=1S/C20H27N3O6S2.C2HF3O2/c1-3-30(24,25)23-17(14-28-19-7-5-6-16(13-19)20(21)22)12-15-8-10-18(11-9-15)29-31(26,27)4-2;3-2(4,5)1(6)7/h5-11,13,17,23H,3-4,12,14H2,1-2H3,(H3,21,22);(H,6,7)/t17-;/m0./s1
InChIKeyYKWBNADCLMOPLS-LMOVPXPDSA-N
MW583.61 g/mol
LogP2.26
Rot. Bonds12

About [4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(ethylsulfonylamino)propyl]phenyl] ethanesulfonate;2,2,2-trifluoroacetic acid

[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(ethylsulfonylamino)propyl]phenyl] ethanesulfonate;2,2,2-trifluoroacetic acid (PubChem CID 87592024) has the molecular formula C22H28F3N3O8S2 and a molecular weight of 583.61 g/mol. Its IUPAC name is [4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(ethylsulfonylamino)propyl]phenyl] ethanesulfonate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(ethylsulfonylamino)propyl]phenyl] ethanesulfonate;2,2,2-trifluoroacetic acid
PubChem CID87592024
Molecular FormulaC22H28F3N3O8S2
Molecular Weight583.61 g/mol
Exact Mass583.13
IUPAC Name[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(ethylsulfonylamino)propyl]phenyl] ethanesulfonate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(OC[C@H](Cc2ccc(OS(=O)(=O)CC)cc2)NS(=O)(=O)CC)c1
InChIInChI=1S/C20H27N3O6S2.C2HF3O2/c1-3-30(24,25)23-17(14-28-19-7-5-6-16(13-19)20(21)22)12-15-8-10-18(11-9-15)29-31(26,27)4-2;3-2(4,5)1(6)7/h5-11,13,17,23H,3-4,12,14H2,1-2H3,(H3,21,22);(H,6,7)/t17-;/m0./s1
InChIKeyYKWBNADCLMOPLS-LMOVPXPDSA-N
XLogP2.26
TPSA185.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.61
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)
CID 160941767
(3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68831662
tert-butyl N-[2-[[4-[2-(benzenesulfonamido)-3-(3-carbamimidoylphenoxy)propyl]phenyl]methyl]piperidin-1-yl]carbamate
CID 68834355
benzyl 4-[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(naphthalen-2-ylsulfonylamino)propyl]phenoxy]piperidine-1-carboxylate
CID 59749374
(2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68830728
(2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide
CID 59749242
3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide
CID 141009968
acetic acid;3-[2-hydroxy-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propoxy]benzenecarboximidamide
CID 162313111
3-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 115514127
3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 67365693
(3-carbamimidoylphenyl) (2S)-2-aminopropanoate
CID 68930399
3-butan-2-yloxybenzenecarboximidamide
CID 42656931

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(ethylsulfonylamino)propyl]phenyl] ethanesulfonate;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(ethylsulfonylamino)propyl]phenyl] ethanesulfonate;2,2,2-trifluoroacetic acid (CID 87592024) is [4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(ethylsulfonylamino)propyl]phenyl] ethanesulfonate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(ethylsulfonylamino)propyl]phenyl] ethanesulfonate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(ethylsulfonylamino)propyl]phenyl] ethanesulfonate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(OC[C@H](Cc2ccc(OS(=O)(=O)CC)cc2)NS(=O)(=O)CC)c1.
What is the InChIKey of [4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(ethylsulfonylamino)propyl]phenyl] ethanesulfonate;2,2,2-trifluoroacetic acid?
The InChIKey is YKWBNADCLMOPLS-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H27N3O6S2.C2HF3O2/c1-3-30(24,25)23-17(14-28-19-7-5-6-16(13-19)20(21)22)12-15-8-10-18(11-9-15)29-31(26,27)4-2;3-2(4,5)1(6)7/h5-11,13,17,23H,3-4,12,14H2,1-2H3,(H3,21,22);(H,6,7)/t17-;/m0./s1.
What are the key properties of [4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(ethylsulfonylamino)propyl]phenyl] ethanesulfonate;2,2,2-trifluoroacetic acid?
[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(ethylsulfonylamino)propyl]phenyl] ethanesulfonate;2,2,2-trifluoroacetic acid has a molecular weight of 583.61 g/mol, XLogP of 2.26, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(ethylsulfonylamino)propyl]phenyl] ethanesulfonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87592024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).