methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]cycloprop-2-ene-1-carboxylate

C16H17NO4S — CID 135072709

IUPACmethyl 2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]cycloprop-2-ene-1-carboxylate
SMILESC#CCN(CC1=CC1C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H17NO4S/c1-4-9-17(11-13-10-15(13)16(18)21-3)22(19,20)14-7-5-12(2)6-8-14/h1,5-8,10,15H,9,11H2,2-3H3
InChIKeyVJVCUXMUVRVQAC-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.35
Rot. Bonds6

About methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]cycloprop-2-ene-1-carboxylate

methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]cycloprop-2-ene-1-carboxylate (PubChem CID 135072709) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]cycloprop-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]cycloprop-2-ene-1-carboxylate
PubChem CID135072709
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Namemethyl 2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]cycloprop-2-ene-1-carboxylate
SMILESC#CCN(CC1=CC1C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H17NO4S/c1-4-9-17(11-13-10-15(13)16(18)21-3)22(19,20)14-7-5-12(2)6-8-14/h1,5-8,10,15H,9,11H2,2-3H3
InChIKeyVJVCUXMUVRVQAC-UHFFFAOYSA-N
XLogP1.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 818681
1-((4-Methylphenyl)sulfonyl)-4-piperidinecarboxylic acid
CID 737840
Ethyl 1-[(4-ethylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 593546
Ethyl 1-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-4-piperidinecarboxylate
CID 1254423
Ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 3861154
Methyl 1-[(4-methylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 683287
ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylbut-3-enoate
CID 135000957
4-(Tosylamino)butyric acid methyl ester
CID 8401758
4-Fluoro-1-(toluene-4-sulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 69810470
Methyl 1-(4-phenylphenyl)sulfonylpiperidine-4-carboxylate
CID 45029345
Ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-ynoate
CID 10860575
Ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-enoate
CID 10893030

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]cycloprop-2-ene-1-carboxylate?
The IUPAC name of methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]cycloprop-2-ene-1-carboxylate (CID 135072709) is methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]cycloprop-2-ene-1-carboxylate.
What is the SMILES notation for methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]cycloprop-2-ene-1-carboxylate?
The canonical SMILES for methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]cycloprop-2-ene-1-carboxylate is C#CCN(CC1=CC1C(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]cycloprop-2-ene-1-carboxylate?
The InChIKey is VJVCUXMUVRVQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-4-9-17(11-13-10-15(13)16(18)21-3)22(19,20)14-7-5-12(2)6-8-14/h1,5-8,10,15H,9,11H2,2-3H3.
What are the key properties of methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]cycloprop-2-ene-1-carboxylate?
methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]cycloprop-2-ene-1-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]cycloprop-2-ene-1-carboxylate is sourced from PubChem (CID 135072709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).