methyl [2-methyl-5-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-3-yn-2-yl] carbonate

C18H21NO5S — CID 25112193

IUPACmethyl [2-methyl-5-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-3-yn-2-yl] carbonate
SMILESC#CCN(CC#CC(C)(C)OC(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO5S/c1-6-13-19(14-7-12-18(3,4)24-17(20)23-5)25(21,22)16-10-8-15(2)9-11-16/h1,8-11H,13-14H2,2-5H3
InChIKeyKVBDHTZRQPXMDT-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.18
Rot. Bonds5

About methyl [2-methyl-5-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-3-yn-2-yl] carbonate

methyl [2-methyl-5-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-3-yn-2-yl] carbonate (PubChem CID 25112193) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl [2-methyl-5-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-3-yn-2-yl] carbonate.

Molecular Properties

Compound Namemethyl [2-methyl-5-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-3-yn-2-yl] carbonate
PubChem CID25112193
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Namemethyl [2-methyl-5-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-3-yn-2-yl] carbonate
SMILESC#CCN(CC#CC(C)(C)OC(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO5S/c1-6-13-19(14-7-12-18(3,4)24-17(20)23-5)25(21,22)16-10-8-15(2)9-11-16/h1,8-11H,13-14H2,2-5H3
InChIKeyKVBDHTZRQPXMDT-UHFFFAOYSA-N
XLogP2.18
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl [2-methyl-5-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-3-yn-2-yl] carbonate?
The IUPAC name of methyl [2-methyl-5-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-3-yn-2-yl] carbonate (CID 25112193) is methyl [2-methyl-5-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-3-yn-2-yl] carbonate.
What is the SMILES notation for methyl [2-methyl-5-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-3-yn-2-yl] carbonate?
The canonical SMILES for methyl [2-methyl-5-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-3-yn-2-yl] carbonate is C#CCN(CC#CC(C)(C)OC(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl [2-methyl-5-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-3-yn-2-yl] carbonate?
The InChIKey is KVBDHTZRQPXMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-6-13-19(14-7-12-18(3,4)24-17(20)23-5)25(21,22)16-10-8-15(2)9-11-16/h1,8-11H,13-14H2,2-5H3.
What are the key properties of methyl [2-methyl-5-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-3-yn-2-yl] carbonate?
methyl [2-methyl-5-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-3-yn-2-yl] carbonate has a molecular weight of 363.44 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [2-methyl-5-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-3-yn-2-yl] carbonate is sourced from PubChem (CID 25112193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).