tert-butyl N-(3-methyl-5-methylsulfonylthiophen-2-yl)carbamate;3-methyl-5-methylsulfonylthiophen-2-amine

C17H26N2O6S4 — CID 159161090

IUPACtert-butyl N-(3-methyl-5-methylsulfonylthiophen-2-yl)carbamate;3-methyl-5-methylsulfonylthiophen-2-amine
SMILESCc1cc(S(C)(=O)=O)sc1N.Cc1cc(S(C)(=O)=O)sc1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO4S2.C6H9NO2S2/c1-7-6-8(18(5,14)15)17-9(7)12-10(13)16-11(2,3)4;1-4-3-5(10-6(4)7)11(2,8)9/h6H,1-5H3,(H,12,13);3H,7H2,1-2H3
InChIKeyKKMLALNHDYUCKA-UHFFFAOYSA-N
MW482.67 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl N-(3-methyl-5-methylsulfonylthiophen-2-yl)carbamate;3-methyl-5-methylsulfonylthiophen-2-amine

tert-butyl N-(3-methyl-5-methylsulfonylthiophen-2-yl)carbamate;3-methyl-5-methylsulfonylthiophen-2-amine (PubChem CID 159161090) has the molecular formula C17H26N2O6S4 and a molecular weight of 482.67 g/mol. Its IUPAC name is tert-butyl N-(3-methyl-5-methylsulfonylthiophen-2-yl)carbamate;3-methyl-5-methylsulfonylthiophen-2-amine.

Molecular Properties

Compound Nametert-butyl N-(3-methyl-5-methylsulfonylthiophen-2-yl)carbamate;3-methyl-5-methylsulfonylthiophen-2-amine
PubChem CID159161090
Molecular FormulaC17H26N2O6S4
Molecular Weight482.67 g/mol
Exact Mass482.07
IUPAC Nametert-butyl N-(3-methyl-5-methylsulfonylthiophen-2-yl)carbamate;3-methyl-5-methylsulfonylthiophen-2-amine
SMILESCc1cc(S(C)(=O)=O)sc1N.Cc1cc(S(C)(=O)=O)sc1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO4S2.C6H9NO2S2/c1-7-6-8(18(5,14)15)17-9(7)12-10(13)16-11(2,3)4;1-4-3-5(10-6(4)7)11(2,8)9/h6H,1-5H3,(H,12,13);3H,7H2,1-2H3
InChIKeyKKMLALNHDYUCKA-UHFFFAOYSA-N
XLogP3.85
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-(4,5-dimethylthiophen-2-yl)carbamate
CID 71755375
tert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate
CID 172602283
ethyl 2,4,6-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate
CID 91051240
2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 80688637
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-(3-amino-2,6-dimethylphenyl)carbamate
CID 24700779
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-(4-amino-3,5-diiodophenyl)carbamate
CID 15273422
tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate
CID 22048539
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate
CID 25147172

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-methyl-5-methylsulfonylthiophen-2-yl)carbamate;3-methyl-5-methylsulfonylthiophen-2-amine?
The IUPAC name of tert-butyl N-(3-methyl-5-methylsulfonylthiophen-2-yl)carbamate;3-methyl-5-methylsulfonylthiophen-2-amine (CID 159161090) is tert-butyl N-(3-methyl-5-methylsulfonylthiophen-2-yl)carbamate;3-methyl-5-methylsulfonylthiophen-2-amine.
What is the SMILES notation for tert-butyl N-(3-methyl-5-methylsulfonylthiophen-2-yl)carbamate;3-methyl-5-methylsulfonylthiophen-2-amine?
The canonical SMILES for tert-butyl N-(3-methyl-5-methylsulfonylthiophen-2-yl)carbamate;3-methyl-5-methylsulfonylthiophen-2-amine is Cc1cc(S(C)(=O)=O)sc1N.Cc1cc(S(C)(=O)=O)sc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-methyl-5-methylsulfonylthiophen-2-yl)carbamate;3-methyl-5-methylsulfonylthiophen-2-amine?
The InChIKey is KKMLALNHDYUCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S2.C6H9NO2S2/c1-7-6-8(18(5,14)15)17-9(7)12-10(13)16-11(2,3)4;1-4-3-5(10-6(4)7)11(2,8)9/h6H,1-5H3,(H,12,13);3H,7H2,1-2H3.
What are the key properties of tert-butyl N-(3-methyl-5-methylsulfonylthiophen-2-yl)carbamate;3-methyl-5-methylsulfonylthiophen-2-amine?
tert-butyl N-(3-methyl-5-methylsulfonylthiophen-2-yl)carbamate;3-methyl-5-methylsulfonylthiophen-2-amine has a molecular weight of 482.67 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-methyl-5-methylsulfonylthiophen-2-yl)carbamate;3-methyl-5-methylsulfonylthiophen-2-amine is sourced from PubChem (CID 159161090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).