N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

C17H18N2O3S — CID 134254054

IUPACN-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
SMILESCS(=O)c1ccc(CNC(=O)c2ccc3c(c2)OCCN3)cc1
InChIInChI=1S/C17H18N2O3S/c1-23(21)14-5-2-12(3-6-14)11-19-17(20)13-4-7-15-16(10-13)22-9-8-18-15/h2-7,10,18H,8-9,11H2,1H3,(H,19,20)
InChIKeyZRSDASFRJJLGQM-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.16
Rot. Bonds4

About N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide (PubChem CID 134254054) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
PubChem CID134254054
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
SMILESCS(=O)c1ccc(CNC(=O)c2ccc3c(c2)OCCN3)cc1
InChIInChI=1S/C17H18N2O3S/c1-23(21)14-5-2-12(3-6-14)11-19-17(20)13-4-7-15-16(10-13)22-9-8-18-15/h2-7,10,18H,8-9,11H2,1H3,(H,19,20)
InChIKeyZRSDASFRJJLGQM-UHFFFAOYSA-N
XLogP2.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-tert-butylphenyl)-N-[(4-methylsulfinylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254009
4-(4-methylnaphthalen-1-yl)-N-[(4-methylsulfinylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253925
N,N-diethyl-4-[[(4-methylsulfinylbenzoyl)amino]methyl]benzamide
CID 86983565
5-isoquinolin-5-yl-N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 134253926
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
N-[(4-methylsulfinylphenyl)methyl]-5-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 134254024
N-[(4-acetamidophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18154098
4-[(R)-methylsulfinyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35616767
4-[(S)-methylsulfinyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35616770
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
N-benzyl-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 104614366
N-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 47160691

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide (CID 134254054) is N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide is CS(=O)c1ccc(CNC(=O)c2ccc3c(c2)OCCN3)cc1.
What is the InChIKey of N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide?
The InChIKey is ZRSDASFRJJLGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-23(21)14-5-2-12(3-6-14)11-19-17(20)13-4-7-15-16(10-13)22-9-8-18-15/h2-7,10,18H,8-9,11H2,1H3,(H,19,20).
What are the key properties of N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide?
N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 134254054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).