N-[3-(tert-butylsulfinylmethyl)phenyl]morpholine-2-carboxamide

C16H24N2O3S — CID 119790021

IUPACN-[3-(tert-butylsulfinylmethyl)phenyl]morpholine-2-carboxamide
SMILESCC(C)(C)S(=O)Cc1cccc(NC(=O)C2CNCCO2)c1
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)22(20)11-12-5-4-6-13(9-12)18-15(19)14-10-17-7-8-21-14/h4-6,9,14,17H,7-8,10-11H2,1-3H3,(H,18,19)
InChIKeyONWYMNAHFJBPOT-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.66
Rot. Bonds4

About N-[3-(tert-butylsulfinylmethyl)phenyl]morpholine-2-carboxamide

N-[3-(tert-butylsulfinylmethyl)phenyl]morpholine-2-carboxamide (PubChem CID 119790021) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-[3-(tert-butylsulfinylmethyl)phenyl]morpholine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(tert-butylsulfinylmethyl)phenyl]morpholine-2-carboxamide
PubChem CID119790021
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC NameN-[3-(tert-butylsulfinylmethyl)phenyl]morpholine-2-carboxamide
SMILESCC(C)(C)S(=O)Cc1cccc(NC(=O)C2CNCCO2)c1
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)22(20)11-12-5-4-6-13(9-12)18-15(19)14-10-17-7-8-21-14/h4-6,9,14,17H,7-8,10-11H2,1-3H3,(H,18,19)
InChIKeyONWYMNAHFJBPOT-UHFFFAOYSA-N
XLogP1.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-ethylphenyl)morpholine-2-carboxamide;hydrochloride
CID 119675709
N-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide
CID 119327256
(2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide
CID 120793718
N-[3-(ethylcarbamoylamino)phenyl]morpholine-2-carboxamide
CID 119755895
N-[3-[(3-methylphenyl)methoxy]phenyl]morpholine-2-carboxamide
CID 119783770
N-[3-(carbamoylamino)phenyl]morpholine-2-carboxamide;hydrochloride
CID 119702027
N-[3-(2-butoxyethoxymethyl)phenyl]morpholine-2-carboxamide;hydrochloride
CID 119754344
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]morpholine-2-carboxamide
CID 119729240
N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]morpholine-2-carboxamide;hydrochloride
CID 119719704
N-(3-butoxyphenyl)morpholine-2-carboxamide;hydrochloride
CID 119745760
N-[[3-(2-methylbutanoylamino)phenyl]methyl]morpholine-2-carboxamide;hydrochloride
CID 119716891
N-[3-(1,3-dithiolan-2-yl)phenyl]morpholine-2-carboxamide
CID 119692150

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylsulfinylmethyl)phenyl]morpholine-2-carboxamide?
The IUPAC name of N-[3-(tert-butylsulfinylmethyl)phenyl]morpholine-2-carboxamide (CID 119790021) is N-[3-(tert-butylsulfinylmethyl)phenyl]morpholine-2-carboxamide.
What is the SMILES notation for N-[3-(tert-butylsulfinylmethyl)phenyl]morpholine-2-carboxamide?
The canonical SMILES for N-[3-(tert-butylsulfinylmethyl)phenyl]morpholine-2-carboxamide is CC(C)(C)S(=O)Cc1cccc(NC(=O)C2CNCCO2)c1.
What is the InChIKey of N-[3-(tert-butylsulfinylmethyl)phenyl]morpholine-2-carboxamide?
The InChIKey is ONWYMNAHFJBPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-16(2,3)22(20)11-12-5-4-6-13(9-12)18-15(19)14-10-17-7-8-21-14/h4-6,9,14,17H,7-8,10-11H2,1-3H3,(H,18,19).
What are the key properties of N-[3-(tert-butylsulfinylmethyl)phenyl]morpholine-2-carboxamide?
N-[3-(tert-butylsulfinylmethyl)phenyl]morpholine-2-carboxamide has a molecular weight of 324.45 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylsulfinylmethyl)phenyl]morpholine-2-carboxamide is sourced from PubChem (CID 119790021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).