tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenoxypent-4-en-2-yl)carbamate

C23H29NO5S — CID 134971794

IUPACtert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenoxypent-4-en-2-yl)carbamate
SMILESC=CCC(COc1ccccc1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H29NO5S/c1-6-10-19(17-28-20-11-8-7-9-12-20)24(22(25)29-23(3,4)5)30(26,27)21-15-13-18(2)14-16-21/h6-9,11-16,19H,1,10,17H2,2-5H3
InChIKeyXGBLALLXHDCYAY-UHFFFAOYSA-N
MW431.55 g/mol
LogP4.94
Rot. Bonds8

About tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenoxypent-4-en-2-yl)carbamate

tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenoxypent-4-en-2-yl)carbamate (PubChem CID 134971794) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenoxypent-4-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenoxypent-4-en-2-yl)carbamate
PubChem CID134971794
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Nametert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenoxypent-4-en-2-yl)carbamate
SMILESC=CCC(COc1ccccc1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H29NO5S/c1-6-10-19(17-28-20-11-8-7-9-12-20)24(22(25)29-23(3,4)5)30(26,27)21-15-13-18(2)14-16-21/h6-9,11-16,19H,1,10,17H2,2-5H3
InChIKeyXGBLALLXHDCYAY-UHFFFAOYSA-N
XLogP4.94
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-phenoxypent-4-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenoxypent-4-en-2-yl)carbamate (CID 134971794) is tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenoxypent-4-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenoxypent-4-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenoxypent-4-en-2-yl)carbamate is C=CCC(COc1ccccc1)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-phenoxypent-4-en-2-yl)carbamate?
The InChIKey is XGBLALLXHDCYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-6-10-19(17-28-20-11-8-7-9-12-20)24(22(25)29-23(3,4)5)30(26,27)21-15-13-18(2)14-16-21/h6-9,11-16,19H,1,10,17H2,2-5H3.
What are the key properties of tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenoxypent-4-en-2-yl)carbamate?
tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenoxypent-4-en-2-yl)carbamate has a molecular weight of 431.55 g/mol, XLogP of 4.94, 8 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-phenoxypent-4-en-2-yl)carbamate is sourced from PubChem (CID 134971794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).