N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]oxane-4-carboxamide

C19H30N2O4S — CID 113069640

IUPACN-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]oxane-4-carboxamide
SMILESCC(C)(C)c1ccc(N(CCNC(=O)C2CCOCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H30N2O4S/c1-19(2,3)16-5-7-17(8-6-16)21(26(4,23)24)12-11-20-18(22)15-9-13-25-14-10-15/h5-8,15H,9-14H2,1-4H3,(H,20,22)
InChIKeyAIYFEYIWDFBPIZ-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.29
Rot. Bonds6

About N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]oxane-4-carboxamide

N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]oxane-4-carboxamide (PubChem CID 113069640) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]oxane-4-carboxamide
PubChem CID113069640
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC NameN-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]oxane-4-carboxamide
SMILESCC(C)(C)c1ccc(N(CCNC(=O)C2CCOCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H30N2O4S/c1-19(2,3)16-5-7-17(8-6-16)21(26(4,23)24)12-11-20-18(22)15-9-13-25-14-10-15/h5-8,15H,9-14H2,1-4H3,(H,20,22)
InChIKeyAIYFEYIWDFBPIZ-UHFFFAOYSA-N
XLogP2.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[tert-butyl(methylsulfonyl)amino]ethyl]oxane-4-carboxamide
CID 113068065
methyl N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113069636
N-[2-(N-methylsulfonyl-4-propan-2-yloxyanilino)ethyl]cyclopropanecarboxamide
CID 113070738
N-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]cyclopropanecarboxamide
CID 113069578
4-tert-butyl-N-[2-(4-fluoro-N-methylsulfonylanilino)ethyl]benzamide
CID 113069749
N-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]cyclobutanecarboxamide
CID 113071622
N-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]cyclohexanecarboxamide
CID 113069581
N-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]oxane-4-carboxamide
CID 113065636
N-[2-(N-acetyl-4-tert-butylanilino)ethyl]cyclohexanecarboxamide
CID 113059086
N-[2-(4-tert-butylanilino)-2-oxoethyl]oxane-4-carboxamide
CID 112997593
N-[2-[acetyl(tert-butyl)amino]ethyl]oxane-4-carboxamide
CID 113056620
N-[2-(N-acetyl-4-bromoanilino)ethyl]oxane-4-carboxamide
CID 113060376

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]oxane-4-carboxamide?
The IUPAC name of N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]oxane-4-carboxamide (CID 113069640) is N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]oxane-4-carboxamide.
What is the SMILES notation for N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]oxane-4-carboxamide?
The canonical SMILES for N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]oxane-4-carboxamide is CC(C)(C)c1ccc(N(CCNC(=O)C2CCOCC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]oxane-4-carboxamide?
The InChIKey is AIYFEYIWDFBPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-19(2,3)16-5-7-17(8-6-16)21(26(4,23)24)12-11-20-18(22)15-9-13-25-14-10-15/h5-8,15H,9-14H2,1-4H3,(H,20,22).
What are the key properties of N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]oxane-4-carboxamide?
N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]oxane-4-carboxamide has a molecular weight of 382.53 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 113069640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).