(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(2,3-dihydroindol-1-yl)methanone

C22H26N2O4S — CID 43926291

IUPAC(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(2,3-dihydroindol-1-yl)methanone
SMILESCC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)N1CCc3ccccc31)O2
InChIInChI=1S/C22H26N2O4S/c1-22(2,3)16-9-10-19-18(13-16)24(29(4,26)27)14-20(28-19)21(25)23-12-11-15-7-5-6-8-17(15)23/h5-10,13,20H,11-12,14H2,1-4H3
InChIKeyKLCVTBVSLAXJSS-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.10
Rot. Bonds2

About (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(2,3-dihydroindol-1-yl)methanone

(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(2,3-dihydroindol-1-yl)methanone (PubChem CID 43926291) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(2,3-dihydroindol-1-yl)methanone
PubChem CID43926291
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(2,3-dihydroindol-1-yl)methanone
SMILESCC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)N1CCc3ccccc31)O2
InChIInChI=1S/C22H26N2O4S/c1-22(2,3)16-9-10-19-18(13-16)24(29(4,26)27)14-20(28-19)21(25)23-12-11-15-7-5-6-8-17(15)23/h5-10,13,20H,11-12,14H2,1-4H3
InChIKeyKLCVTBVSLAXJSS-UHFFFAOYSA-N
XLogP3.10
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 43924497
[4-(benzenesulfonyl)piperazin-1-yl]-(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
CID 43926343
1-[(2S)-2-(2,3-dihydroindole-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 8900102
[(2S)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 38106254
6-tert-butyl-4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46776102
(2S)-6-tert-butyl-N-[(2R)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100569407
3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
CID 43886008
3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 28633875
(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 43925973
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43923196

Frequently Asked Questions

What is the IUPAC name of (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(2,3-dihydroindol-1-yl)methanone?
The IUPAC name of (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(2,3-dihydroindol-1-yl)methanone (CID 43926291) is (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(2,3-dihydroindol-1-yl)methanone is CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)N1CCc3ccccc31)O2.
What is the InChIKey of (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(2,3-dihydroindol-1-yl)methanone?
The InChIKey is KLCVTBVSLAXJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-22(2,3)16-9-10-19-18(13-16)24(29(4,26)27)14-20(28-19)21(25)23-12-11-15-7-5-6-8-17(15)23/h5-10,13,20H,11-12,14H2,1-4H3.
What are the key properties of (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(2,3-dihydroindol-1-yl)methanone?
(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(2,3-dihydroindol-1-yl)methanone has a molecular weight of 414.53 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 43926291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).