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

C25H33N3O5S — CID 43923514

IUPAC6-tert-butyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)C1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1
InChIInChI=1S/C25H33N3O5S/c1-16(2)14-26-23(29)18-9-7-8-10-19(18)27-24(30)22-15-28(34(6,31)32)20-13-17(25(3,4)5)11-12-21(20)33-22/h7-13,16,22H,14-15H2,1-6H3,(H,26,29)(H,27,30)
InChIKeyKUARCQHODHDXLF-UHFFFAOYSA-N
MW487.62 g/mol
LogP3.54
Rot. Bonds6

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

6-tert-butyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43923514) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 6-tert-butyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43923514
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name6-tert-butyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)C1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1
InChIInChI=1S/C25H33N3O5S/c1-16(2)14-26-23(29)18-9-7-8-10-19(18)27-24(30)22-15-28(34(6,31)32)20-13-17(25(3,4)5)11-12-21(20)33-22/h7-13,16,22H,14-15H2,1-6H3,(H,26,29)(H,27,30)
InChIKeyKUARCQHODHDXLF-UHFFFAOYSA-N
XLogP3.54
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491947
N-[2-(tert-butylcarbamoyl)phenyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925667
(2S)-6-tert-butyl-N-[(2R)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100569407
(2R)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30398455
N-[2-(butan-2-ylcarbamoyl)phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43905894
N-(4-acetamidophenyl)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924277
6-tert-butyl-4-methylsulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924206
6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43926090
(2S)-6-tert-butyl-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492024
(2S)-6-chloro-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92683974
(2S)-6-chloro-4-methylsulfonyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492000
(2S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490799

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-tert-butyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43923514) is 6-tert-butyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-tert-butyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)CNC(=O)c1ccccc1NC(=O)C1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1.
What is the InChIKey of 6-tert-butyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is KUARCQHODHDXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-16(2)14-26-23(29)18-9-7-8-10-19(18)27-24(30)22-15-28(34(6,31)32)20-13-17(25(3,4)5)11-12-21(20)33-22/h7-13,16,22H,14-15H2,1-6H3,(H,26,29)(H,27,30).
What are the key properties of 6-tert-butyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-tert-butyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 487.62 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43923514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).