tert-butyl N-[[2-[butyl(methylsulfonyl)amino]phenyl]methyl]carbamate

C17H28N2O4S — CID 118512508

IUPACtert-butyl N-[[2-[butyl(methylsulfonyl)amino]phenyl]methyl]carbamate
SMILESCCCCN(c1ccccc1CNC(=O)OC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C17H28N2O4S/c1-6-7-12-19(24(5,21)22)15-11-9-8-10-14(15)13-18-16(20)23-17(2,3)4/h8-11H,6-7,12-13H2,1-5H3,(H,18,20)
InChIKeyLRLLUKNTZYDELI-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.28
Rot. Bonds7

About tert-butyl N-[[2-[butyl(methylsulfonyl)amino]phenyl]methyl]carbamate

tert-butyl N-[[2-[butyl(methylsulfonyl)amino]phenyl]methyl]carbamate (PubChem CID 118512508) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is tert-butyl N-[[2-[butyl(methylsulfonyl)amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[butyl(methylsulfonyl)amino]phenyl]methyl]carbamate
PubChem CID118512508
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Nametert-butyl N-[[2-[butyl(methylsulfonyl)amino]phenyl]methyl]carbamate
SMILESCCCCN(c1ccccc1CNC(=O)OC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C17H28N2O4S/c1-6-7-12-19(24(5,21)22)15-11-9-8-10-14(15)13-18-16(20)23-17(2,3)4/h8-11H,6-7,12-13H2,1-5H3,(H,18,20)
InChIKeyLRLLUKNTZYDELI-UHFFFAOYSA-N
XLogP3.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[butyl(methylsulfonyl)amino]phenyl]methylcarbamic acid
CID 175305554
tert-butyl N-[2-[N-methylsulfonyl-2-(trifluoromethyl)anilino]ethyl]carbamate
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tert-butyl N-[2-(2-ethoxy-N-methylsulfonylanilino)ethyl]carbamate
CID 113070581
tert-butyl N-[[2-(pentylamino)phenyl]methyl]carbamate
CID 107247163
tert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate
CID 165353198
tert-butyl N-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113070014
tert-butyl N-[[2-(heptylamino)phenyl]methyl]carbamate
CID 107247253
N-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid
CID 118512519
tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
N-[2-(2-ethyl-N-methylsulfonylanilino)ethyl]acetamide
CID 113069155
N-butyl-2-(2-ethyl-N-methylsulfonylanilino)acetamide
CID 27255894

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[butyl(methylsulfonyl)amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[butyl(methylsulfonyl)amino]phenyl]methyl]carbamate (CID 118512508) is tert-butyl N-[[2-[butyl(methylsulfonyl)amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[butyl(methylsulfonyl)amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[butyl(methylsulfonyl)amino]phenyl]methyl]carbamate is CCCCN(c1ccccc1CNC(=O)OC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[[2-[butyl(methylsulfonyl)amino]phenyl]methyl]carbamate?
The InChIKey is LRLLUKNTZYDELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-6-7-12-19(24(5,21)22)15-11-9-8-10-14(15)13-18-16(20)23-17(2,3)4/h8-11H,6-7,12-13H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[[2-[butyl(methylsulfonyl)amino]phenyl]methyl]carbamate?
tert-butyl N-[[2-[butyl(methylsulfonyl)amino]phenyl]methyl]carbamate has a molecular weight of 356.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[butyl(methylsulfonyl)amino]phenyl]methyl]carbamate is sourced from PubChem (CID 118512508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).