methyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate

C21H19NO5S — CID 10524866

IUPACmethyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate
SMILESC#CCC(NS(=O)(=O)c1ccc(C#Cc2ccc(OC)cc2)cc1)C(=O)OC
InChIInChI=1S/C21H19NO5S/c1-4-5-20(21(23)27-3)22-28(24,25)19-14-10-17(11-15-19)7-6-16-8-12-18(26-2)13-9-16/h1,8-15,20,22H,5H2,2-3H3
InChIKeyWPTKKOOWCCSFFE-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.94
Rot. Bonds6

About methyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate

methyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate (PubChem CID 10524866) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is methyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate
PubChem CID10524866
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Namemethyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate
SMILESC#CCC(NS(=O)(=O)c1ccc(C#Cc2ccc(OC)cc2)cc1)C(=O)OC
InChIInChI=1S/C21H19NO5S/c1-4-5-20(21(23)27-3)22-28(24,25)19-14-10-17(11-15-19)7-6-16-8-12-18(26-2)13-9-16/h1,8-15,20,22H,5H2,2-3H3
InChIKeyWPTKKOOWCCSFFE-UHFFFAOYSA-N
XLogP1.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 57153558
(2R)-N-(2,2-dimethoxyethyl)-2-[(4-methoxyphenyl)sulfonylamino]pent-4-ynamide
CID 86604866
methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate
CID 10767330
methyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate
CID 57142661
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
methyl 3-(4-chlorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 5010476
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
methyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate
CID 10552138
(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid
CID 10978432
methyl 2-[[4-(2-methoxyethoxy)phenyl]sulfonylamino]butanoate
CID 71858268
methyl 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoate
CID 10552402
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate?
The IUPAC name of methyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate (CID 10524866) is methyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate.
What is the SMILES notation for methyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate?
The canonical SMILES for methyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate is C#CCC(NS(=O)(=O)c1ccc(C#Cc2ccc(OC)cc2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate?
The InChIKey is WPTKKOOWCCSFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-4-5-20(21(23)27-3)22-28(24,25)19-14-10-17(11-15-19)7-6-16-8-12-18(26-2)13-9-16/h1,8-15,20,22H,5H2,2-3H3.
What are the key properties of methyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate?
methyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate has a molecular weight of 397.45 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate is sourced from PubChem (CID 10524866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).