(2S)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H27N3O6S2 — CID 98055062

IUPAC(2S)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)Oc2ccccc21
InChIInChI=1S/C25H27N3O6S2/c1-4-35(30,31)28-16-24(34-23-8-6-5-7-22(23)28)25(29)26-19-10-12-20(13-11-19)36(32,33)27-21-14-9-17(2)15-18(21)3/h5-15,24,27H,4,16H2,1-3H3,(H,26,29)/t24-/m0/s1
InChIKeyQRTDGSSTXNEZFR-DEOSSOPVSA-N
MW529.64 g/mol
LogP3.66
Rot. Bonds7

About (2S)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 98055062) has the molecular formula C25H27N3O6S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is (2S)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID98055062
Molecular FormulaC25H27N3O6S2
Molecular Weight529.64 g/mol
Exact Mass529.13
IUPAC Name(2S)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)Oc2ccccc21
InChIInChI=1S/C25H27N3O6S2/c1-4-35(30,31)28-16-24(34-23-8-6-5-7-22(23)28)25(29)26-19-10-12-20(13-11-19)36(32,33)27-21-14-9-17(2)15-18(21)3/h5-15,24,27H,4,16H2,1-3H3,(H,26,29)/t24-/m0/s1
InChIKeyQRTDGSSTXNEZFR-DEOSSOPVSA-N
XLogP3.66
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99958240
(2S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178474
(2R)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178473
(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99939901
4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096461
(2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054821
4-methylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132617762
(2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054390
(2R)-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94864355
(2S)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92646571
(2R)-N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178476
(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 (2S)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 98055062) is (2S)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)Oc2ccccc21.
What is the InChIKey of (2S)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is QRTDGSSTXNEZFR-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27N3O6S2/c1-4-35(30,31)28-16-24(34-23-8-6-5-7-22(23)28)25(29)26-19-10-12-20(13-11-19)36(32,33)27-21-14-9-17(2)15-18(21)3/h5-15,24,27H,4,16H2,1-3H3,(H,26,29)/t24-/m0/s1.
What are the key properties of (2S)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 98055062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).