N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide

C18H22N2O3S — CID 110729947

IUPACN-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)NCCN2CCOc3ccccc32)c1
InChIInChI=1S/C18H22N2O3S/c1-15-5-4-6-16(13-15)14-24(21,22)19-9-10-20-11-12-23-18-8-3-2-7-17(18)20/h2-8,13,19H,9-12,14H2,1H3
InChIKeyXFNFOGPUUKCXAX-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.31
Rot. Bonds6

About N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide

N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide (PubChem CID 110729947) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide
PubChem CID110729947
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)NCCN2CCOc3ccccc32)c1
InChIInChI=1S/C18H22N2O3S/c1-15-5-4-6-16(13-15)14-24(21,22)19-9-10-20-11-12-23-18-8-3-2-7-17(18)20/h2-8,13,19H,9-12,14H2,1H3
InChIKeyXFNFOGPUUKCXAX-UHFFFAOYSA-N
XLogP2.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide (CID 110729947) is N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide is Cc1cccc(CS(=O)(=O)NCCN2CCOc3ccccc32)c1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide?
The InChIKey is XFNFOGPUUKCXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-15-5-4-6-16(13-15)14-24(21,22)19-9-10-20-11-12-23-18-8-3-2-7-17(18)20/h2-8,13,19H,9-12,14H2,1H3.
What are the key properties of N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide?
N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide has a molecular weight of 346.45 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide is sourced from PubChem (CID 110729947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).