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

C25H34N2O4S — CID 125077478

IUPAC(2R)-6-tert-butyl-N-[(2S)-3-methylbutan-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)C(C)C)Oc3ccc(C(C)(C)C)cc32)cc1
InChIInChI=1S/C25H34N2O4S/c1-16(2)18(4)26-24(28)23-15-27(32(29,30)20-11-8-17(3)9-12-20)21-14-19(25(5,6)7)10-13-22(21)31-23/h8-14,16,18,23H,15H2,1-7H3,(H,26,28)/t18-,23+/m0/s1
InChIKeyZJSLSPIIGBQPIB-FDDCHVKYSA-N
MW458.62 g/mol
LogP4.41
Rot. Bonds5

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

(2R)-6-tert-butyl-N-[(2S)-3-methylbutan-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125077478) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is (2R)-6-tert-butyl-N-[(2S)-3-methylbutan-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-6-tert-butyl-N-[(2S)-3-methylbutan-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125077478
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name(2R)-6-tert-butyl-N-[(2S)-3-methylbutan-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)C(C)C)Oc3ccc(C(C)(C)C)cc32)cc1
InChIInChI=1S/C25H34N2O4S/c1-16(2)18(4)26-24(28)23-15-27(32(29,30)20-11-8-17(3)9-12-20)21-14-19(25(5,6)7)10-13-22(21)31-23/h8-14,16,18,23H,15H2,1-7H3,(H,26,28)/t18-,23+/m0/s1
InChIKeyZJSLSPIIGBQPIB-FDDCHVKYSA-N
XLogP4.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125074079
(2S)-6-tert-butyl-N-[(2R)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100569407
6-tert-butyl-4-(4-methylphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133190802
(2R)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[(2S)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125075081
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080730
6-tert-butyl-N-(cyclohexylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133236095
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080731
(2R)-6-tert-butyl-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125054789
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-(benzenesulfonyl)-6-tert-butyl-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080219
4-(benzenesulfonyl)-6-tert-butyl-N-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096571
(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125079411

Frequently Asked Questions

What is the IUPAC name of (2R)-6-tert-butyl-N-[(2S)-3-methylbutan-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-6-tert-butyl-N-[(2S)-3-methylbutan-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125077478) is (2R)-6-tert-butyl-N-[(2S)-3-methylbutan-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-6-tert-butyl-N-[(2S)-3-methylbutan-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-6-tert-butyl-N-[(2S)-3-methylbutan-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(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-N-[(2S)-3-methylbutan-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZJSLSPIIGBQPIB-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-16(2)18(4)26-24(28)23-15-27(32(29,30)20-11-8-17(3)9-12-20)21-14-19(25(5,6)7)10-13-22(21)31-23/h8-14,16,18,23H,15H2,1-7H3,(H,26,28)/t18-,23+/m0/s1.
What are the key properties of (2R)-6-tert-butyl-N-[(2S)-3-methylbutan-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-6-tert-butyl-N-[(2S)-3-methylbutan-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 458.62 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-tert-butyl-N-[(2S)-3-methylbutan-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125077478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).