(2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H34N2O5S — CID 125074079

IUPAC(2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)C(C)C)Oc3ccc(C(C)(C)C)cc32)cc1
InChIInChI=1S/C25H34N2O5S/c1-16(2)17(3)26-24(28)23-15-27(33(29,30)20-11-9-19(31-7)10-12-20)21-14-18(25(4,5)6)8-13-22(21)32-23/h8-14,16-17,23H,15H2,1-7H3,(H,26,28)/t17-,23-/m1/s1
InChIKeyMGSBCPWLXAWRJC-UZUQRXQVSA-N
MW474.62 g/mol
LogP4.11
Rot. Bonds6

About (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125074079) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125074079
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Name(2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)C(C)C)Oc3ccc(C(C)(C)C)cc32)cc1
InChIInChI=1S/C25H34N2O5S/c1-16(2)17(3)26-24(28)23-15-27(33(29,30)20-11-9-19(31-7)10-12-20)21-14-18(25(4,5)6)8-13-22(21)32-23/h8-14,16-17,23H,15H2,1-7H3,(H,26,28)/t17-,23-/m1/s1
InChIKeyMGSBCPWLXAWRJC-UZUQRXQVSA-N
XLogP4.11
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-6-tert-butyl-N-[(2S)-3-methylbutan-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125077478
(2R)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[(2S)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125075081
6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133250051
(2R)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125057187
6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133220194
(2S)-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100569575
(2S)-6-tert-butyl-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125078174
(2S)-6-tert-butyl-N-[(2R)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100569407
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100508208
6-tert-butyl-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133234505
(2R)-6-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064740
6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133166260

Frequently Asked Questions

What is the IUPAC name of (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125074079) is (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)C(C)C)Oc3ccc(C(C)(C)C)cc32)cc1.
What is the InChIKey of (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MGSBCPWLXAWRJC-UZUQRXQVSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-16(2)17(3)26-24(28)23-15-27(33(29,30)20-11-9-19(31-7)10-12-20)21-14-18(25(4,5)6)8-13-22(21)32-23/h8-14,16-17,23H,15H2,1-7H3,(H,26,28)/t17-,23-/m1/s1.
What are the key properties of (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 474.62 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125074079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).