(2R)-N-(2-ethylsulfanylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H24N2O4S2 — CID 28570518

IUPAC(2R)-N-(2-ethylsulfanylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCSc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1
InChIInChI=1S/C24H24N2O4S2/c1-3-31-23-11-7-4-8-19(23)25-24(27)22-16-26(20-9-5-6-10-21(20)30-22)32(28,29)18-14-12-17(2)13-15-18/h4-15,22H,3,16H2,1-2H3,(H,25,27)/t22-/m1/s1
InChIKeyVIKSEWPOGFGGKM-JOCHJYFZSA-N
MW468.60 g/mol
LogP4.70
Rot. Bonds6

About (2R)-N-(2-ethylsulfanylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-(2-ethylsulfanylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 28570518) has the molecular formula C24H24N2O4S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is (2R)-N-(2-ethylsulfanylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2-ethylsulfanylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID28570518
Molecular FormulaC24H24N2O4S2
Molecular Weight468.60 g/mol
Exact Mass468.12
IUPAC Name(2R)-N-(2-ethylsulfanylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCSc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1
InChIInChI=1S/C24H24N2O4S2/c1-3-31-23-11-7-4-8-19(23)25-24(27)22-16-26(20-9-5-6-10-21(20)30-22)32(28,29)18-14-12-17(2)13-15-18/h4-15,22H,3,16H2,1-2H3,(H,25,27)/t22-/m1/s1
InChIKeyVIKSEWPOGFGGKM-JOCHJYFZSA-N
XLogP4.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2,3-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178500
N-(2-ethylsulfanylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46776853
(2R)-N-(2-ethylsulfanylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94025602
(2S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178474
(2R)-N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178476
(2R)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178473
(2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41168629
(2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99130748
4-(benzenesulfonyl)-N-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096458
(2R)-N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178483
4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096461
(2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080644

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-ethylsulfanylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-(2-ethylsulfanylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 28570518) is (2R)-N-(2-ethylsulfanylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-(2-ethylsulfanylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-(2-ethylsulfanylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCSc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1.
What is the InChIKey of (2R)-N-(2-ethylsulfanylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is VIKSEWPOGFGGKM-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H24N2O4S2/c1-3-31-23-11-7-4-8-19(23)25-24(27)22-16-26(20-9-5-6-10-21(20)30-22)32(28,29)18-14-12-17(2)13-15-18/h4-15,22H,3,16H2,1-2H3,(H,25,27)/t22-/m1/s1.
What are the key properties of (2R)-N-(2-ethylsulfanylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-(2-ethylsulfanylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-ethylsulfanylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 28570518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).