methyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate

C18H21NO4S — CID 11256523

IUPACmethyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
SMILESCOC(=O)C#CCN(CC1=CCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO4S/c1-15-9-11-17(12-10-15)24(21,22)19(13-5-8-18(20)23-2)14-16-6-3-4-7-16/h6,9-12H,3-4,7,13-14H2,1-2H3
InChIKeyZGAPRSGWFSLFSU-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.27
Rot. Bonds5

About methyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate

methyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate (PubChem CID 11256523) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
PubChem CID11256523
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
SMILESCOC(=O)C#CCN(CC1=CCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO4S/c1-15-9-11-17(12-10-15)24(21,22)19(13-5-8-18(20)23-2)14-16-6-3-4-7-16/h6,9-12H,3-4,7,13-14H2,1-2H3
InChIKeyZGAPRSGWFSLFSU-UHFFFAOYSA-N
XLogP2.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
CID 101353324
N-[3-(cyclopenten-1-yl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide
CID 134855796
N-benzyl-4-methyl-N-[(Z)-5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylpent-4-en-2-ynyl]benzenesulfonamide
CID 101490263
methyl 3-[2-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]phenyl]prop-2-ynoate
CID 11247311
methyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate
CID 122647666
ethyl (2S)-3-(cyclopenten-1-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 11024204
(cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate
CID 135072791
N-[(4-methoxyphenyl)methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 24806524
N-[3-(1-hydroxycyclobutyl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide
CID 102327104
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
ethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate
CID 11429139
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7317776

Frequently Asked Questions

What is the IUPAC name of methyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The IUPAC name of methyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate (CID 11256523) is methyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate.
What is the SMILES notation for methyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The canonical SMILES for methyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate is COC(=O)C#CCN(CC1=CCCC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The InChIKey is ZGAPRSGWFSLFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-15-9-11-17(12-10-15)24(21,22)19(13-5-8-18(20)23-2)14-16-6-3-4-7-16/h6,9-12H,3-4,7,13-14H2,1-2H3.
What are the key properties of methyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate?
methyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate has a molecular weight of 347.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate is sourced from PubChem (CID 11256523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).