tert-butyl N-(2-tert-butylsulfonyl-3-methylphenyl)carbamate

C16H25NO4S — CID 14267498

IUPACtert-butyl N-(2-tert-butylsulfonyl-3-methylphenyl)carbamate
SMILESCc1cccc(NC(=O)OC(C)(C)C)c1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C16H25NO4S/c1-11-9-8-10-12(17-14(18)21-15(2,3)4)13(11)22(19,20)16(5,6)7/h8-10H,1-7H3,(H,17,18)
InChIKeyPPIUWDZQXPJZCW-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.91
Rot. Bonds2

About tert-butyl N-(2-tert-butylsulfonyl-3-methylphenyl)carbamate

tert-butyl N-(2-tert-butylsulfonyl-3-methylphenyl)carbamate (PubChem CID 14267498) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is tert-butyl N-(2-tert-butylsulfonyl-3-methylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-tert-butylsulfonyl-3-methylphenyl)carbamate
PubChem CID14267498
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Nametert-butyl N-(2-tert-butylsulfonyl-3-methylphenyl)carbamate
SMILESCc1cccc(NC(=O)OC(C)(C)C)c1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C16H25NO4S/c1-11-9-8-10-12(17-14(18)21-15(2,3)4)13(11)22(19,20)16(5,6)7/h8-10H,1-7H3,(H,17,18)
InChIKeyPPIUWDZQXPJZCW-UHFFFAOYSA-N
XLogP3.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218
tert-butyl N-[2-(hydroxymethyl)-3-methylphenyl]carbamate
CID 14368463
tert-butyl N-(2-methyl-3-sulfamoylphenyl)carbamate
CID 65142606
tert-butyl N-(2-chlorosulfonyl-3-fluorophenyl)carbamate
CID 130882959
tert-butyl N-[2-(2-methylphenyl)phenyl]carbamate
CID 22288328
tert-butyl N-[3-(dimethylsulfamoyl)-2-fluoro-4-methylphenyl]carbamate
CID 162727302
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[2-(2,3-dimethylanilino)-2-oxoethyl]carbamate
CID 23200830
tert-butyl N-[5-(methylsulfamoyl)naphthalen-1-yl]carbamate
CID 11739198
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-[2-(2,3-dimethylanilino)propyl]carbamate
CID 103387317

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-tert-butylsulfonyl-3-methylphenyl)carbamate?
The IUPAC name of tert-butyl N-(2-tert-butylsulfonyl-3-methylphenyl)carbamate (CID 14267498) is tert-butyl N-(2-tert-butylsulfonyl-3-methylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-tert-butylsulfonyl-3-methylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-tert-butylsulfonyl-3-methylphenyl)carbamate is Cc1cccc(NC(=O)OC(C)(C)C)c1S(=O)(=O)C(C)(C)C.
What is the InChIKey of tert-butyl N-(2-tert-butylsulfonyl-3-methylphenyl)carbamate?
The InChIKey is PPIUWDZQXPJZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-11-9-8-10-12(17-14(18)21-15(2,3)4)13(11)22(19,20)16(5,6)7/h8-10H,1-7H3,(H,17,18).
What are the key properties of tert-butyl N-(2-tert-butylsulfonyl-3-methylphenyl)carbamate?
tert-butyl N-(2-tert-butylsulfonyl-3-methylphenyl)carbamate has a molecular weight of 327.45 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-tert-butylsulfonyl-3-methylphenyl)carbamate is sourced from PubChem (CID 14267498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).