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Tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate

C18H29NO4S — CID 177466380

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)N(CCC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H29NO4S/c1-14-8-10-15(11-9-14)24(21,22)19(13-12-17(2,3)4)16(20)23-18(5,6)7/h8-11H,12-13H2,1-7H3
InChIKeyBDFJSBHPCVHALZ-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.36
Rot. Bonds4

About Tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate

Tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 177466380) has the molecular formula C18H29NO4S and a molecular weight of 355.50 g/mol. Its IUPAC name is tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound NameTert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
PubChem CID177466380
Molecular FormulaC18H29NO4S
Molecular Weight355.50 g/mol
Exact Mass355.18
IUPAC Nametert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)N(CCC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H29NO4S/c1-14-8-10-15(11-9-14)24(21,22)19(13-12-17(2,3)4)16(20)23-18(5,6)7/h8-11H,12-13H2,1-7H3
InChIKeyBDFJSBHPCVHALZ-UHFFFAOYSA-N
XLogP4.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of Tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate (CID 177466380) is tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for Tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for Tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)N(CCC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of Tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is BDFJSBHPCVHALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4S/c1-14-8-10-15(11-9-14)24(21,22)19(13-12-17(2,3)4)16(20)23-18(5,6)7/h8-11H,12-13H2,1-7H3.
What are the key properties of Tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate?
Tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 355.50 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 177466380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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