3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;2,2,2-trifluoroacetic acid

C27H32F3N5O11S2 — CID 157335560

IUPAC3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1c(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N5O9S2.C2HF3O2/c1-17-21(20-5-3-4-6-22(20)30(17)25(32)33)16-39-18-7-9-19(10-8-18)41(37,38)26-15-23(24(31)27-34)28-11-13-29(14-12-28)40(2,35)36;3-2(4,5)1(6)7/h3-10,23,26,34H,11-16H2,1-2H3,(H,27,31)(H,32,33);(H,6,7)/t23-;/m0./s1
InChIKeyIOCIQVUFGHRIAB-BQAIUKQQSA-N
MW723.71 g/mol
LogP1.42
Rot. Bonds10

About 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;2,2,2-trifluoroacetic acid

3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 157335560) has the molecular formula C27H32F3N5O11S2 and a molecular weight of 723.71 g/mol. Its IUPAC name is 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID157335560
Molecular FormulaC27H32F3N5O11S2
Molecular Weight723.71 g/mol
Exact Mass723.15
IUPAC Name3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1c(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N5O9S2.C2HF3O2/c1-17-21(20-5-3-4-6-22(20)30(17)25(32)33)16-39-18-7-9-19(10-8-18)41(37,38)26-15-23(24(31)27-34)28-11-13-29(14-12-28)40(2,35)36;3-2(4,5)1(6)7/h3-10,23,26,34H,11-16H2,1-2H3,(H,27,31)(H,32,33);(H,6,7)/t23-;/m0./s1
InChIKeyIOCIQVUFGHRIAB-BQAIUKQQSA-N
XLogP1.42
TPSA224.88 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.71
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[[4-[[3-methoxy-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfonylamino]phenoxy]methyl]-2-methylindole-1-carboxylic acid
CID 174645675
N-hydroxy-3-[[4-[(2-methyl-1H-indol-3-yl)methoxy]phenyl]sulfonylamino]-2-piperidin-1-ylpropanamide
CID 75306296
(2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid
CID 71115422
N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-pyrrolidin-1-ylpropanamide
CID 75306134
2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide
CID 75306206
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide
CID 75303849
2-(1,4-diazocan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide
CID 75304025
3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 66870713
N-hydroxy-3-[[4-(naphthalen-2-ylmethoxy)phenyl]sulfonylamino]-2-piperidin-1-ylpropanamide
CID 75306105
methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate
CID 86675020
methyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate
CID 86715688
N-hydroxy-2-morpholin-4-yl-3-[[4-(pyrazolo[1,5-a]pyridin-3-ylmethoxy)phenyl]sulfonylamino]propanamide
CID 75306239

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 157335560) is 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1c(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IOCIQVUFGHRIAB-BQAIUKQQSA-N. The full InChI is InChI=1S/C25H31N5O9S2.C2HF3O2/c1-17-21(20-5-3-4-6-22(20)30(17)25(32)33)16-39-18-7-9-19(10-8-18)41(37,38)26-15-23(24(31)27-34)28-11-13-29(14-12-28)40(2,35)36;3-2(4,5)1(6)7/h3-10,23,26,34H,11-16H2,1-2H3,(H,27,31)(H,32,33);(H,6,7)/t23-;/m0./s1.
What are the key properties of 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;2,2,2-trifluoroacetic acid?
3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 723.71 g/mol, XLogP of 1.42, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157335560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).