7-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H28N2O5S — CID 133161015

IUPAC7-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)OC(C(=O)NCC1(c3ccccc3)CCOCC1)CN2S(C)(=O)=O
InChIInChI=1S/C23H28N2O5S/c1-17-8-9-19-20(14-17)30-21(15-25(19)31(2,27)28)22(26)24-16-23(10-12-29-13-11-23)18-6-4-3-5-7-18/h3-9,14,21H,10-13,15-16H2,1-2H3,(H,24,26)
InChIKeyOVILPWLVEYHQDD-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.39
Rot. Bonds5

About 7-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

7-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133161015) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 7-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name7-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133161015
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name7-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)OC(C(=O)NCC1(c3ccccc3)CCOCC1)CN2S(C)(=O)=O
InChIInChI=1S/C23H28N2O5S/c1-17-8-9-19-20(14-17)30-21(15-25(19)31(2,27)28)22(26)24-16-23(10-12-29-13-11-23)18-6-4-3-5-7-18/h3-9,14,21H,10-13,15-16H2,1-2H3,(H,24,26)
InChIKeyOVILPWLVEYHQDD-UHFFFAOYSA-N
XLogP2.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133209804
4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133161491
5-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 133210536
(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125072559
N-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133166101
N-[[4-(diethylamino)phenyl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133184690
7-methyl-4-methylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235856
4-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133250686
(2R)-4-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125076254
7-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133190318
(2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92673567
N-[2-(2,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133166082

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 7-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133161015) is 7-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 7-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 7-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)OC(C(=O)NCC1(c3ccccc3)CCOCC1)CN2S(C)(=O)=O.
What is the InChIKey of 7-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OVILPWLVEYHQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-17-8-9-19-20(14-17)30-21(15-25(19)31(2,27)28)22(26)24-16-23(10-12-29-13-11-23)18-6-4-3-5-7-18/h3-9,14,21H,10-13,15-16H2,1-2H3,(H,24,26).
What are the key properties of 7-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
7-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 444.55 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133161015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).