6-methyl-4-methylsulfonyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H27N3O6S — CID 43925641

IUPAC6-methyl-4-methylsulfonyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccccc1C(=O)NCC1CCCO1)O2
InChIInChI=1S/C23H27N3O6S/c1-15-9-10-20-19(12-15)26(33(2,29)30)14-21(32-20)23(28)25-18-8-4-3-7-17(18)22(27)24-13-16-6-5-11-31-16/h3-4,7-10,12,16,21H,5-6,11,13-14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyYJCKHCGJSGDIOX-UHFFFAOYSA-N
MW473.55 g/mol
LogP2.07
Rot. Bonds6

About 6-methyl-4-methylsulfonyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-methyl-4-methylsulfonyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43925641) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is 6-methyl-4-methylsulfonyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-methyl-4-methylsulfonyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43925641
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name6-methyl-4-methylsulfonyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccccc1C(=O)NCC1CCCO1)O2
InChIInChI=1S/C23H27N3O6S/c1-15-9-10-20-19(12-15)26(33(2,29)30)14-21(32-20)23(28)25-18-8-4-3-7-17(18)22(27)24-13-16-6-5-11-31-16/h3-4,7-10,12,16,21H,5-6,11,13-14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyYJCKHCGJSGDIOX-UHFFFAOYSA-N
XLogP2.07
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-7-methyl-5-methylsulfonyl-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 124772450
N-[2-(tert-butylcarbamoyl)phenyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925667
2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40986070
(2R)-N-(2-ethylsulfanylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94025602
(2S)-N-cyclopentyl-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490133
6-tert-butyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43923514
2-[(3-methylbenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378718
2-[[2-(2,4-dimethylphenyl)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 133200000
1-(2-fluoro-4-methylphenyl)-5-oxo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55607434
(2R)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30398455
(2S)-N-(3,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490456
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133160858

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-methylsulfonyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-methyl-4-methylsulfonyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43925641) is 6-methyl-4-methylsulfonyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-methyl-4-methylsulfonyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-methyl-4-methylsulfonyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccccc1C(=O)NCC1CCCO1)O2.
What is the InChIKey of 6-methyl-4-methylsulfonyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is YJCKHCGJSGDIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-15-9-10-20-19(12-15)26(33(2,29)30)14-21(32-20)23(28)25-18-8-4-3-7-17(18)22(27)24-13-16-6-5-11-31-16/h3-4,7-10,12,16,21H,5-6,11,13-14H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 6-methyl-4-methylsulfonyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-methyl-4-methylsulfonyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-methylsulfonyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43925641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).