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

C22H27N3O5S — CID 43925667

IUPACN-[2-(tert-butylcarbamoyl)phenyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccccc1C(=O)NC(C)(C)C)O2
InChIInChI=1S/C22H27N3O5S/c1-14-10-11-18-17(12-14)25(31(5,28)29)13-19(30-18)21(27)23-16-9-7-6-8-15(16)20(26)24-22(2,3)4/h6-12,19H,13H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyAHFZQKMZGDOLOC-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.69
Rot. Bonds4

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

N-[2-(tert-butylcarbamoyl)phenyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43925667) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[2-(tert-butylcarbamoyl)phenyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylcarbamoyl)phenyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43925667
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN-[2-(tert-butylcarbamoyl)phenyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccccc1C(=O)NC(C)(C)C)O2
InChIInChI=1S/C22H27N3O5S/c1-14-10-11-18-17(12-14)25(31(5,28)29)13-19(30-18)21(27)23-16-9-7-6-8-15(16)20(26)24-22(2,3)4/h6-12,19H,13H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyAHFZQKMZGDOLOC-UHFFFAOYSA-N
XLogP2.69
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43918481
(2S)-N-(2,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490357
6-methyl-4-methylsulfonyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925641
methyl 2-methyl-3-[[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 93492166
N-(2-ethylsulfanylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46776853
(2R)-N-(2-ethylsulfanylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94025602
ethyl 2-methyl-3-[[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 94021843
6-tert-butyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43923514
N-(2,6-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919210
N-(4-iodo-2-methylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43923873
(2R)-6-chloro-N-(2,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490386
(2S)-6-chloro-4-methylsulfonyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492000

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylcarbamoyl)phenyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[2-(tert-butylcarbamoyl)phenyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43925667) is N-[2-(tert-butylcarbamoyl)phenyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[2-(tert-butylcarbamoyl)phenyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[2-(tert-butylcarbamoyl)phenyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccccc1C(=O)NC(C)(C)C)O2.
What is the InChIKey of N-[2-(tert-butylcarbamoyl)phenyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is AHFZQKMZGDOLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-14-10-11-18-17(12-14)25(31(5,28)29)13-19(30-18)21(27)23-16-9-7-6-8-15(16)20(26)24-22(2,3)4/h6-12,19H,13H2,1-5H3,(H,23,27)(H,24,26).
What are the key properties of N-[2-(tert-butylcarbamoyl)phenyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[2-(tert-butylcarbamoyl)phenyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylcarbamoyl)phenyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43925667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).