methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate

C24H28N2O6S2 — CID 74225288

IUPACmethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCNS(=O)(=O)c1ccc2ccccc2c1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H28N2O6S2/c1-18-10-13-21(14-11-18)34(30,31)26-23(24(27)32-2)9-5-6-16-25-33(28,29)22-15-12-19-7-3-4-8-20(19)17-22/h3-4,7-8,10-15,17,23,25-26H,5-6,9,16H2,1-2H3/t23-/m0/s1
InChIKeyJVCGHDVXCUIUHJ-QHCPKHFHSA-N
MW504.63 g/mol
LogP3.12
Rot. Bonds11

About methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate

methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate (PubChem CID 74225288) has the molecular formula C24H28N2O6S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate
PubChem CID74225288
Molecular FormulaC24H28N2O6S2
Molecular Weight504.63 g/mol
Exact Mass504.14
IUPAC Namemethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCNS(=O)(=O)c1ccc2ccccc2c1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H28N2O6S2/c1-18-10-13-21(14-11-18)34(30,31)26-23(24(27)32-2)9-5-6-16-25-33(28,29)22-15-12-19-7-3-4-8-20(19)17-22/h3-4,7-8,10-15,17,23,25-26H,5-6,9,16H2,1-2H3/t23-/m0/s1
InChIKeyJVCGHDVXCUIUHJ-QHCPKHFHSA-N
XLogP3.12
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3036622
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10621727
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
CID 10833090
ethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3870360
(4-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate
CID 7683582
ethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]hexanoate
CID 74224203
methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate
CID 3823342
methyl 3-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)propanoate
CID 3263184
methyl (2R)-3-(1H-indol-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 177422930
N-nonylnaphthalene-2-sulfonamide
CID 19681387
N-[3-(methylamino)propyl]naphthalene-2-sulfonamide;hydrochloride
CID 119964824
methyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate
CID 57142661

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate?
The IUPAC name of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate (CID 74225288) is methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate.
What is the SMILES notation for methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate?
The canonical SMILES for methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate is COC(=O)[C@H](CCCCNS(=O)(=O)c1ccc2ccccc2c1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate?
The InChIKey is JVCGHDVXCUIUHJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H28N2O6S2/c1-18-10-13-21(14-11-18)34(30,31)26-23(24(27)32-2)9-5-6-16-25-33(28,29)22-15-12-19-7-3-4-8-20(19)17-22/h3-4,7-8,10-15,17,23,25-26H,5-6,9,16H2,1-2H3/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate?
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate has a molecular weight of 504.63 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate is sourced from PubChem (CID 74225288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).