tert-butyl N-(4-methylphenyl)sulfonyl-N-prop-2-ynylcarbamate

C15H19NO4S — CID 11716534

IUPACtert-butyl N-(4-methylphenyl)sulfonyl-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO4S/c1-6-11-16(14(17)20-15(3,4)5)21(18,19)13-9-7-12(2)8-10-13/h1,7-10H,11H2,2-5H3
InChIKeyVQDAOTNFUGSGLQ-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl N-(4-methylphenyl)sulfonyl-N-prop-2-ynylcarbamate

tert-butyl N-(4-methylphenyl)sulfonyl-N-prop-2-ynylcarbamate (PubChem CID 11716534) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is tert-butyl N-(4-methylphenyl)sulfonyl-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-methylphenyl)sulfonyl-N-prop-2-ynylcarbamate
PubChem CID11716534
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Nametert-butyl N-(4-methylphenyl)sulfonyl-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO4S/c1-6-11-16(14(17)20-15(3,4)5)21(18,19)13-9-7-12(2)8-10-13/h1,7-10H,11H2,2-5H3
InChIKeyVQDAOTNFUGSGLQ-UHFFFAOYSA-N
XLogP2.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl N-(4-methylphenyl)sulfonyl-N-prop-2-ynylcarbamate?
The IUPAC name of tert-butyl N-(4-methylphenyl)sulfonyl-N-prop-2-ynylcarbamate (CID 11716534) is tert-butyl N-(4-methylphenyl)sulfonyl-N-prop-2-ynylcarbamate.
What is the SMILES notation for tert-butyl N-(4-methylphenyl)sulfonyl-N-prop-2-ynylcarbamate?
The canonical SMILES for tert-butyl N-(4-methylphenyl)sulfonyl-N-prop-2-ynylcarbamate is C#CCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-(4-methylphenyl)sulfonyl-N-prop-2-ynylcarbamate?
The InChIKey is VQDAOTNFUGSGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-6-11-16(14(17)20-15(3,4)5)21(18,19)13-9-7-12(2)8-10-13/h1,7-10H,11H2,2-5H3.
What are the key properties of tert-butyl N-(4-methylphenyl)sulfonyl-N-prop-2-ynylcarbamate?
tert-butyl N-(4-methylphenyl)sulfonyl-N-prop-2-ynylcarbamate has a molecular weight of 309.39 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-methylphenyl)sulfonyl-N-prop-2-ynylcarbamate is sourced from PubChem (CID 11716534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).