[(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone

C21H24N2O5S — CID 95080404

IUPAC[(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccc(C)cc32)cc1
InChIInChI=1S/C21H24N2O5S/c1-15-3-6-17(7-4-15)29(25,26)23-14-20(21(24)22-9-11-27-12-10-22)28-19-8-5-16(2)13-18(19)23/h3-8,13,20H,9-12,14H2,1-2H3/t20-/m0/s1
InChIKeyVFGKLHIVIWABGT-FQEVSTJZSA-N
MW416.50 g/mol
LogP2.12
Rot. Bonds3

About [(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone

[(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone (PubChem CID 95080404) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
PubChem CID95080404
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccc(C)cc32)cc1
InChIInChI=1S/C21H24N2O5S/c1-15-3-6-17(7-4-15)29(25,26)23-14-20(21(24)22-9-11-27-12-10-22)28-19-8-5-16(2)13-18(19)23/h3-8,13,20H,9-12,14H2,1-2H3/t20-/m0/s1
InChIKeyVFGKLHIVIWABGT-FQEVSTJZSA-N
XLogP2.12
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125072950
[(2R)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-morpholin-4-ylmethanone
CID 95081238
[(2S)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-morpholin-4-ylmethanone
CID 95081239
N-(2,6-dimethylphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096630
(2S)-6-methyl-N-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080412
(2R)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801155
[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 93490178
(2S)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801154
(2R)-4-(benzenesulfonyl)-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125070879
(2S)-N,N-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178459
(2R)-6-methyl-N-[(2-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080461
methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 95080523

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone (CID 95080404) is [(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone is Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccc(C)cc32)cc1.
What is the InChIKey of [(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is VFGKLHIVIWABGT-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-3-6-17(7-4-15)29(25,26)23-14-20(21(24)22-9-11-27-12-10-22)28-19-8-5-16(2)13-18(19)23/h3-8,13,20H,9-12,14H2,1-2H3/t20-/m0/s1.
What are the key properties of [(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
[(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 416.50 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 95080404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).