3-methyl-1-[(3-phenylphenyl)methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide

C22H21NO2S — CID 59877114

IUPAC3-methyl-1-[(3-phenylphenyl)methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide
SMILESCC1Cc2ccccc2N(Cc2cccc(-c3ccccc3)c2)S1(=O)=O
InChIInChI=1S/C22H21NO2S/c1-17-14-21-11-5-6-13-22(21)23(26(17,24)25)16-18-8-7-12-20(15-18)19-9-3-2-4-10-19/h2-13,15,17H,14,16H2,1H3
InChIKeyNSBNXEAWYVPCER-UHFFFAOYSA-N
MW363.48 g/mol
LogP4.63
Rot. Bonds3

About 3-methyl-1-[(3-phenylphenyl)methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide

3-methyl-1-[(3-phenylphenyl)methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide (PubChem CID 59877114) has the molecular formula C22H21NO2S and a molecular weight of 363.48 g/mol. Its IUPAC name is 3-methyl-1-[(3-phenylphenyl)methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide.

Molecular Properties

Compound Name3-methyl-1-[(3-phenylphenyl)methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide
PubChem CID59877114
Molecular FormulaC22H21NO2S
Molecular Weight363.48 g/mol
Exact Mass363.13
IUPAC Name3-methyl-1-[(3-phenylphenyl)methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide
SMILESCC1Cc2ccccc2N(Cc2cccc(-c3ccccc3)c2)S1(=O)=O
InChIInChI=1S/C22H21NO2S/c1-17-14-21-11-5-6-13-22(21)23(26(17,24)25)16-18-8-7-12-20(15-18)19-9-3-2-4-10-19/h2-13,15,17H,14,16H2,1H3
InChIKeyNSBNXEAWYVPCER-UHFFFAOYSA-N
XLogP4.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3-phenylphenyl)methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide?
The IUPAC name of 3-methyl-1-[(3-phenylphenyl)methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide (CID 59877114) is 3-methyl-1-[(3-phenylphenyl)methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide.
What is the SMILES notation for 3-methyl-1-[(3-phenylphenyl)methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide?
The canonical SMILES for 3-methyl-1-[(3-phenylphenyl)methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide is CC1Cc2ccccc2N(Cc2cccc(-c3ccccc3)c2)S1(=O)=O.
What is the InChIKey of 3-methyl-1-[(3-phenylphenyl)methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide?
The InChIKey is NSBNXEAWYVPCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2S/c1-17-14-21-11-5-6-13-22(21)23(26(17,24)25)16-18-8-7-12-20(15-18)19-9-3-2-4-10-19/h2-13,15,17H,14,16H2,1H3.
What are the key properties of 3-methyl-1-[(3-phenylphenyl)methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide?
3-methyl-1-[(3-phenylphenyl)methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide has a molecular weight of 363.48 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3-phenylphenyl)methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide is sourced from PubChem (CID 59877114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).