(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C27H29N3O5S — CID 125072950

IUPAC(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(N4CCOCC4)cc3)Oc3ccc(C)cc32)cc1
InChIInChI=1S/C27H29N3O5S/c1-19-3-10-23(11-4-19)36(32,33)30-18-26(35-25-12-5-20(2)17-24(25)30)27(31)28-21-6-8-22(9-7-21)29-13-15-34-16-14-29/h3-12,17,26H,13-16,18H2,1-2H3,(H,28,31)/t26-/m1/s1
InChIKeyGIEXJWYQUMQZJT-AREMUKBSSA-N
MW507.61 g/mol
LogP3.74
Rot. Bonds5

About (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125072950) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125072950
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Name(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(N4CCOCC4)cc3)Oc3ccc(C)cc32)cc1
InChIInChI=1S/C27H29N3O5S/c1-19-3-10-23(11-4-19)36(32,33)30-18-26(35-25-12-5-20(2)17-24(25)30)27(31)28-21-6-8-22(9-7-21)29-13-15-34-16-14-29/h3-12,17,26H,13-16,18H2,1-2H3,(H,28,31)/t26-/m1/s1
InChIKeyGIEXJWYQUMQZJT-AREMUKBSSA-N
XLogP3.74
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(benzenesulfonyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125075210
(2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100514502
(2S)-6-methyl-N-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080412
(2R)-6-methyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125072418
(2S)-6-methyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100505795
N-(2,6-dimethylphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096630
[(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 95080404
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53284724
(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080521
N-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096638
methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 95080523
(2R)-N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178483

Frequently Asked Questions

What is the IUPAC name of (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125072950) is (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(N4CCOCC4)cc3)Oc3ccc(C)cc32)cc1.
What is the InChIKey of (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GIEXJWYQUMQZJT-AREMUKBSSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-19-3-10-23(11-4-19)36(32,33)30-18-26(35-25-12-5-20(2)17-24(25)30)27(31)28-21-6-8-22(9-7-21)29-13-15-34-16-14-29/h3-12,17,26H,13-16,18H2,1-2H3,(H,28,31)/t26-/m1/s1.
What are the key properties of (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125072950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).