methyl 2-[(4-methylphenyl)sulfonylamino]-5-thiophen-2-ylpent-4-ynoate

C17H17NO4S2 — CID 11824629

IUPACmethyl 2-[(4-methylphenyl)sulfonylamino]-5-thiophen-2-ylpent-4-ynoate
SMILESCOC(=O)C(CC#Cc1cccs1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO4S2/c1-13-8-10-15(11-9-13)24(20,21)18-16(17(19)22-2)7-3-5-14-6-4-12-23-14/h4,6,8-12,16,18H,7H2,1-2H3
InChIKeyPPYHJVXESNXQSC-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.32
Rot. Bonds5

About methyl 2-[(4-methylphenyl)sulfonylamino]-5-thiophen-2-ylpent-4-ynoate

methyl 2-[(4-methylphenyl)sulfonylamino]-5-thiophen-2-ylpent-4-ynoate (PubChem CID 11824629) has the molecular formula C17H17NO4S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonylamino]-5-thiophen-2-ylpent-4-ynoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfonylamino]-5-thiophen-2-ylpent-4-ynoate
PubChem CID11824629
Molecular FormulaC17H17NO4S2
Molecular Weight363.46 g/mol
Exact Mass363.06
IUPAC Namemethyl 2-[(4-methylphenyl)sulfonylamino]-5-thiophen-2-ylpent-4-ynoate
SMILESCOC(=O)C(CC#Cc1cccs1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO4S2/c1-13-8-10-15(11-9-13)24(20,21)18-16(17(19)22-2)7-3-5-14-6-4-12-23-14/h4,6,8-12,16,18H,7H2,1-2H3
InChIKeyPPYHJVXESNXQSC-UHFFFAOYSA-N
XLogP2.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.32
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

(R)-3-Methyl-2-(5-p-tolylethynyl-thiophene-2-sulfonylamino)-butyric acid
CID 10643325
(R)-2-[5-(4-Ethyl-phenylethynyl)-thiophene-2-sulfonylamino]-3-methyl-butyric acid
CID 10810483
(R)-2-[5-(4-Butyl-phenylethynyl)-thiophene-2-sulfonylamino]-3-methyl-butyric acid
CID 11796352
(2S)-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid
CID 171348437
(2S)-2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid
CID 171353809
2-[[4-(Benzenesulfonyl)thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid
CID 9847783
Methyl 2-[(4-methylphenyl)sulfonylamino]hept-4-ynoate
CID 11012311
Methyl 2-[(4-methylphenyl)sulfonylamino]hex-4-ynoate
CID 59943607
(2R)-2-[[4-(6-fluorohex-1-ynyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid
CID 10883586
Methyl 2-{[(4-methylphenyl)sulfonyl]amino}-3-{[(methylsulfanyl)methyl]sulfanyl}propanoate
CID 3105270
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate
CID 11101555
Ethyl 2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate
CID 85399254

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]-5-thiophen-2-ylpent-4-ynoate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]-5-thiophen-2-ylpent-4-ynoate (CID 11824629) is methyl 2-[(4-methylphenyl)sulfonylamino]-5-thiophen-2-ylpent-4-ynoate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfonylamino]-5-thiophen-2-ylpent-4-ynoate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonylamino]-5-thiophen-2-ylpent-4-ynoate is COC(=O)C(CC#Cc1cccs1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfonylamino]-5-thiophen-2-ylpent-4-ynoate?
The InChIKey is PPYHJVXESNXQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S2/c1-13-8-10-15(11-9-13)24(20,21)18-16(17(19)22-2)7-3-5-14-6-4-12-23-14/h4,6,8-12,16,18H,7H2,1-2H3.
What are the key properties of methyl 2-[(4-methylphenyl)sulfonylamino]-5-thiophen-2-ylpent-4-ynoate?
methyl 2-[(4-methylphenyl)sulfonylamino]-5-thiophen-2-ylpent-4-ynoate has a molecular weight of 363.46 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)sulfonylamino]-5-thiophen-2-ylpent-4-ynoate is sourced from PubChem (CID 11824629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).