(2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H25N3O6S2 — CID 98054821

IUPAC(2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C28H25N3O6S2/c32-28(29-22-15-17-24(18-16-22)39(35,36)30-23-11-5-2-6-12-23)27-19-31(25-13-7-8-14-26(25)37-27)38(33,34)20-21-9-3-1-4-10-21/h1-18,27,30H,19-20H2,(H,29,32)/t27-/m1/s1
InChIKeyHJDLJKJBQLVSDF-HHHXNRCGSA-N
MW563.66 g/mol
LogP4.22
Rot. Bonds8

About (2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 98054821) has the molecular formula C28H25N3O6S2 and a molecular weight of 563.66 g/mol. Its IUPAC name is (2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID98054821
Molecular FormulaC28H25N3O6S2
Molecular Weight563.66 g/mol
Exact Mass563.12
IUPAC Name(2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C28H25N3O6S2/c32-28(29-22-15-17-24(18-16-22)39(35,36)30-23-11-5-2-6-12-23)27-19-31(25-13-7-8-14-26(25)37-27)38(33,34)20-21-9-3-1-4-10-21/h1-18,27,30H,19-20H2,(H,29,32)/t27-/m1/s1
InChIKeyHJDLJKJBQLVSDF-HHHXNRCGSA-N
XLogP4.22
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054390
4-methylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132617762
(2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054298
(2S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99958240
(2S)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92646571
(2S)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98055062
(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026
4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43916849
ethyl 4-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-2-chlorobenzoate
CID 43908170
(2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080090
(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99939901
methyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate
CID 98054372

Frequently Asked Questions

What is the IUPAC name of (2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 98054821) is (2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1.
What is the InChIKey of (2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is HJDLJKJBQLVSDF-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H25N3O6S2/c32-28(29-22-15-17-24(18-16-22)39(35,36)30-23-11-5-2-6-12-23)27-19-31(25-13-7-8-14-26(25)37-27)38(33,34)20-21-9-3-1-4-10-21/h1-18,27,30H,19-20H2,(H,29,32)/t27-/m1/s1.
What are the key properties of (2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 563.66 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 98054821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).