methyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate

C25H23NO4S2 — CID 10552138

IUPACmethyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate
SMILESCOC(=O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(SC)cc2)cc1
InChIInChI=1S/C25H23NO4S2/c1-30-25(27)24(10-6-9-19-7-4-3-5-8-19)26-32(28,29)23-17-13-21(14-18-23)20-11-15-22(31-2)16-12-20/h3-5,7-8,11-18,24,26H,10H2,1-2H3
InChIKeyQBWGLQLNYKJZFV-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.34
Rot. Bonds7

About methyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate

methyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate (PubChem CID 10552138) has the molecular formula C25H23NO4S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is methyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate
PubChem CID10552138
Molecular FormulaC25H23NO4S2
Molecular Weight465.60 g/mol
Exact Mass465.11
IUPAC Namemethyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate
SMILESCOC(=O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(SC)cc2)cc1
InChIInChI=1S/C25H23NO4S2/c1-30-25(27)24(10-6-9-19-7-4-3-5-8-19)26-32(28,29)23-17-13-21(14-18-23)20-11-15-22(31-2)16-12-20/h3-5,7-8,11-18,24,26H,10H2,1-2H3
InChIKeyQBWGLQLNYKJZFV-UHFFFAOYSA-N
XLogP4.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate with MolForge

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Related Compounds

2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid
CID 15484680
methyl 3-hydroxy-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 3776760
methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate
CID 23508264
methyl 5-phenyl-2-[[4-[(5-propylpyridine-2-carbonyl)amino]phenyl]sulfonylamino]pent-4-ynoate
CID 21252908
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
methyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate
CID 10524866
methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440
(2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid
CID 142835559
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
CID 58279902
N-[(1S)-1,4-diphenylbut-3-ynyl]-4-methoxybenzenesulfonamide
CID 134879610
methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate?
The IUPAC name of methyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate (CID 10552138) is methyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate.
What is the SMILES notation for methyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate?
The canonical SMILES for methyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate is COC(=O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(SC)cc2)cc1.
What is the InChIKey of methyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate?
The InChIKey is QBWGLQLNYKJZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S2/c1-30-25(27)24(10-6-9-19-7-4-3-5-8-19)26-32(28,29)23-17-13-21(14-18-23)20-11-15-22(31-2)16-12-20/h3-5,7-8,11-18,24,26H,10H2,1-2H3.
What are the key properties of methyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate?
methyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate has a molecular weight of 465.60 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate is sourced from PubChem (CID 10552138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).