tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenylmethoxyhex-5-en-3-yl)carbamate

C25H33NO5S — CID 101152050

IUPACtert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenylmethoxyhex-5-en-3-yl)carbamate
SMILESC=CCC(CCOCc1ccccc1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H33NO5S/c1-6-10-22(17-18-30-19-21-11-8-7-9-12-21)26(24(27)31-25(3,4)5)32(28,29)23-15-13-20(2)14-16-23/h6-9,11-16,22H,1,10,17-19H2,2-5H3
InChIKeyPBZONUFVWGFWGZ-UHFFFAOYSA-N
MW459.61 g/mol
LogP5.47
Rot. Bonds10

About tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenylmethoxyhex-5-en-3-yl)carbamate

tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenylmethoxyhex-5-en-3-yl)carbamate (PubChem CID 101152050) has the molecular formula C25H33NO5S and a molecular weight of 459.61 g/mol. Its IUPAC name is tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenylmethoxyhex-5-en-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenylmethoxyhex-5-en-3-yl)carbamate
PubChem CID101152050
Molecular FormulaC25H33NO5S
Molecular Weight459.61 g/mol
Exact Mass459.21
IUPAC Nametert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenylmethoxyhex-5-en-3-yl)carbamate
SMILESC=CCC(CCOCc1ccccc1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H33NO5S/c1-6-10-22(17-18-30-19-21-11-8-7-9-12-21)26(24(27)31-25(3,4)5)32(28,29)23-15-13-20(2)14-16-23/h6-9,11-16,22H,1,10,17-19H2,2-5H3
InChIKeyPBZONUFVWGFWGZ-UHFFFAOYSA-N
XLogP5.47
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenylmethoxyhex-5-en-3-yl)carbamate?
The IUPAC name of tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenylmethoxyhex-5-en-3-yl)carbamate (CID 101152050) is tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenylmethoxyhex-5-en-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenylmethoxyhex-5-en-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenylmethoxyhex-5-en-3-yl)carbamate is C=CCC(CCOCc1ccccc1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenylmethoxyhex-5-en-3-yl)carbamate?
The InChIKey is PBZONUFVWGFWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5S/c1-6-10-22(17-18-30-19-21-11-8-7-9-12-21)26(24(27)31-25(3,4)5)32(28,29)23-15-13-20(2)14-16-23/h6-9,11-16,22H,1,10,17-19H2,2-5H3.
What are the key properties of tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenylmethoxyhex-5-en-3-yl)carbamate?
tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenylmethoxyhex-5-en-3-yl)carbamate has a molecular weight of 459.61 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenylmethoxyhex-5-en-3-yl)carbamate is sourced from PubChem (CID 101152050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).