methyl 2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]hexanoate

C15H21IN2O5S — CID 3760299

IUPACmethyl 2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]hexanoate
SMILESCCCCC(NC(=O)CNS(=O)(=O)c1ccc(I)cc1)C(=O)OC
InChIInChI=1S/C15H21IN2O5S/c1-3-4-5-13(15(20)23-2)18-14(19)10-17-24(21,22)12-8-6-11(16)7-9-12/h6-9,13,17H,3-5,10H2,1-2H3,(H,18,19)
InChIKeyTZAFKJAUSFQCDS-UHFFFAOYSA-N
MW468.31 g/mol
LogP1.42
Rot. Bonds9

About methyl 2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]hexanoate

methyl 2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]hexanoate (PubChem CID 3760299) has the molecular formula C15H21IN2O5S and a molecular weight of 468.31 g/mol. Its IUPAC name is methyl 2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]hexanoate
PubChem CID3760299
Molecular FormulaC15H21IN2O5S
Molecular Weight468.31 g/mol
Exact Mass468.02
IUPAC Namemethyl 2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]hexanoate
SMILESCCCCC(NC(=O)CNS(=O)(=O)c1ccc(I)cc1)C(=O)OC
InChIInChI=1S/C15H21IN2O5S/c1-3-4-5-13(15(20)23-2)18-14(19)10-17-24(21,22)12-8-6-11(16)7-9-12/h6-9,13,17H,3-5,10H2,1-2H3,(H,18,19)
InChIKeyTZAFKJAUSFQCDS-UHFFFAOYSA-N
XLogP1.42
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[2-[(1-methoxy-1-oxohexan-2-yl)amino]-2-oxoethyl]sulfamoyl]thiophene-2-carboxylate
CID 3699579
N-butyl-2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]acetamide
CID 46501725
methyl 4-methyl-2-[[2-[(4-propylphenyl)sulfonylamino]acetyl]amino]pentanoate
CID 3563326
methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3750303
methyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate
CID 3865702
methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate
CID 3256543
propan-2-yl 2-[(4-iodophenyl)sulfonylamino]acetate
CID 4685116
methyl 2-[[2-[(2-iodophenyl)carbamothioylamino]acetyl]amino]hexanoate
CID 5101773
methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3781843
methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate
CID 175318185
methyl 2-[(2-ethoxyacetyl)amino]hexanoate
CID 156704920
4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540438

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]hexanoate?
The IUPAC name of methyl 2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]hexanoate (CID 3760299) is methyl 2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]hexanoate.
What is the SMILES notation for methyl 2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]hexanoate?
The canonical SMILES for methyl 2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]hexanoate is CCCCC(NC(=O)CNS(=O)(=O)c1ccc(I)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]hexanoate?
The InChIKey is TZAFKJAUSFQCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN2O5S/c1-3-4-5-13(15(20)23-2)18-14(19)10-17-24(21,22)12-8-6-11(16)7-9-12/h6-9,13,17H,3-5,10H2,1-2H3,(H,18,19).
What are the key properties of methyl 2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]hexanoate?
methyl 2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]hexanoate has a molecular weight of 468.31 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]hexanoate is sourced from PubChem (CID 3760299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).