(4aR,10aR)-8-tert-butyl-10-(4-methylphenyl)sulfonyl-1,2,3,4,4a,10a-hexahydrophenoxazine

C23H29NO3S — CID 101470145

IUPAC(4aR,10aR)-8-tert-butyl-10-(4-methylphenyl)sulfonyl-1,2,3,4,4a,10a-hexahydrophenoxazine
SMILESCc1ccc(S(=O)(=O)N2c3cc(C(C)(C)C)ccc3O[C@@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C23H29NO3S/c1-16-9-12-18(13-10-16)28(25,26)24-19-7-5-6-8-21(19)27-22-14-11-17(15-20(22)24)23(2,3)4/h9-15,19,21H,5-8H2,1-4H3/t19-,21-/m1/s1
InChIKeySAPHKTCZSHTMDS-TZIWHRDSSA-N
MW399.56 g/mol
LogP5.19
Rot. Bonds2

About (4aR,10aR)-8-tert-butyl-10-(4-methylphenyl)sulfonyl-1,2,3,4,4a,10a-hexahydrophenoxazine

(4aR,10aR)-8-tert-butyl-10-(4-methylphenyl)sulfonyl-1,2,3,4,4a,10a-hexahydrophenoxazine (PubChem CID 101470145) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is (4aR,10aR)-8-tert-butyl-10-(4-methylphenyl)sulfonyl-1,2,3,4,4a,10a-hexahydrophenoxazine.

Molecular Properties

Compound Name(4aR,10aR)-8-tert-butyl-10-(4-methylphenyl)sulfonyl-1,2,3,4,4a,10a-hexahydrophenoxazine
PubChem CID101470145
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name(4aR,10aR)-8-tert-butyl-10-(4-methylphenyl)sulfonyl-1,2,3,4,4a,10a-hexahydrophenoxazine
SMILESCc1ccc(S(=O)(=O)N2c3cc(C(C)(C)C)ccc3O[C@@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C23H29NO3S/c1-16-9-12-18(13-10-16)28(25,26)24-19-7-5-6-8-21(19)27-22-14-11-17(15-20(22)24)23(2,3)4/h9-15,19,21H,5-8H2,1-4H3/t19-,21-/m1/s1
InChIKeySAPHKTCZSHTMDS-TZIWHRDSSA-N
XLogP5.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5aR,10aR)-11-(4-methylphenyl)sulfonyl-2-phenyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzoxazine
CID 101470149
6-tert-butyl-N-(cyclohexylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133236095
(2R)-6-tert-butyl-N-[(2S)-3-methylbutan-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125077478
(4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 124744114
(5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
CID 44597020
(3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine
CID 44598734
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-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92732746
(3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one
CID 101064112
(2S,3R,5aR,9aR)-3-bromo-5-(4-methylphenyl)sulfonyl-2-phenyl-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]oxazepine
CID 71560607
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080219
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711

Frequently Asked Questions

What is the IUPAC name of (4aR,10aR)-8-tert-butyl-10-(4-methylphenyl)sulfonyl-1,2,3,4,4a,10a-hexahydrophenoxazine?
The IUPAC name of (4aR,10aR)-8-tert-butyl-10-(4-methylphenyl)sulfonyl-1,2,3,4,4a,10a-hexahydrophenoxazine (CID 101470145) is (4aR,10aR)-8-tert-butyl-10-(4-methylphenyl)sulfonyl-1,2,3,4,4a,10a-hexahydrophenoxazine.
What is the SMILES notation for (4aR,10aR)-8-tert-butyl-10-(4-methylphenyl)sulfonyl-1,2,3,4,4a,10a-hexahydrophenoxazine?
The canonical SMILES for (4aR,10aR)-8-tert-butyl-10-(4-methylphenyl)sulfonyl-1,2,3,4,4a,10a-hexahydrophenoxazine is Cc1ccc(S(=O)(=O)N2c3cc(C(C)(C)C)ccc3O[C@@H]3CCCC[C@H]32)cc1.
What is the InChIKey of (4aR,10aR)-8-tert-butyl-10-(4-methylphenyl)sulfonyl-1,2,3,4,4a,10a-hexahydrophenoxazine?
The InChIKey is SAPHKTCZSHTMDS-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-16-9-12-18(13-10-16)28(25,26)24-19-7-5-6-8-21(19)27-22-14-11-17(15-20(22)24)23(2,3)4/h9-15,19,21H,5-8H2,1-4H3/t19-,21-/m1/s1.
What are the key properties of (4aR,10aR)-8-tert-butyl-10-(4-methylphenyl)sulfonyl-1,2,3,4,4a,10a-hexahydrophenoxazine?
(4aR,10aR)-8-tert-butyl-10-(4-methylphenyl)sulfonyl-1,2,3,4,4a,10a-hexahydrophenoxazine has a molecular weight of 399.56 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aR)-8-tert-butyl-10-(4-methylphenyl)sulfonyl-1,2,3,4,4a,10a-hexahydrophenoxazine is sourced from PubChem (CID 101470145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).