6-tert-butyl-4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H30N2O4S — CID 46776102

IUPAC6-tert-butyl-4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NC1CCCc3ccccc31)O2
InChIInChI=1S/C24H30N2O4S/c1-24(2,3)17-12-13-21-20(14-17)26(31(4,28)29)15-22(30-21)23(27)25-19-11-7-9-16-8-5-6-10-18(16)19/h5-6,8,10,12-14,19,22H,7,9,11,15H2,1-4H3,(H,25,27)
InChIKeyPYOXXQUACPBWOO-UHFFFAOYSA-N
MW442.58 g/mol
LogP3.70
Rot. Bonds3

About 6-tert-butyl-4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-tert-butyl-4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 46776102) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is 6-tert-butyl-4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID46776102
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name6-tert-butyl-4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NC1CCCc3ccccc31)O2
InChIInChI=1S/C24H30N2O4S/c1-24(2,3)17-12-13-21-20(14-17)26(31(4,28)29)15-22(30-21)23(27)25-19-11-7-9-16-8-5-6-10-18(16)19/h5-6,8,10,12-14,19,22H,7,9,11,15H2,1-4H3,(H,25,27)
InChIKeyPYOXXQUACPBWOO-UHFFFAOYSA-N
XLogP3.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 125042920
(2S)-6-tert-butyl-N-[(2R)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100569407
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-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(2,3-dihydroindol-1-yl)methanone
CID 43926291
(2S)-4-benzylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94012556
4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43886163
(2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492115
6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919293
(2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100505828
6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43923196
(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 43924497

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-tert-butyl-4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 46776102) is 6-tert-butyl-4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-tert-butyl-4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-tert-butyl-4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NC1CCCc3ccccc31)O2.
What is the InChIKey of 6-tert-butyl-4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PYOXXQUACPBWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-24(2,3)17-12-13-21-20(14-17)26(31(4,28)29)15-22(30-21)23(27)25-19-11-7-9-16-8-5-6-10-18(16)19/h5-6,8,10,12-14,19,22H,7,9,11,15H2,1-4H3,(H,25,27).
What are the key properties of 6-tert-butyl-4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-tert-butyl-4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 442.58 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46776102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).