(2R)-6-chloro-N-(2,4-difluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H17ClF2N2O4S — CID 95080765

IUPAC(2R)-6-chloro-N-(2,4-difluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(F)cc3F)Oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C22H17ClF2N2O4S/c1-13-2-6-16(7-3-13)32(29,30)27-12-21(31-20-9-4-14(23)10-19(20)27)22(28)26-18-8-5-15(24)11-17(18)25/h2-11,21H,12H2,1H3,(H,26,28)/t21-/m1/s1
InChIKeyOQCXXDFZIWHUDK-OAQYLSRUSA-N
MW478.90 g/mol
LogP4.52
Rot. Bonds4

About (2R)-6-chloro-N-(2,4-difluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-chloro-N-(2,4-difluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080765) has the molecular formula C22H17ClF2N2O4S and a molecular weight of 478.90 g/mol. Its IUPAC name is (2R)-6-chloro-N-(2,4-difluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-6-chloro-N-(2,4-difluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID95080765
Molecular FormulaC22H17ClF2N2O4S
Molecular Weight478.90 g/mol
Exact Mass478.06
IUPAC Name(2R)-6-chloro-N-(2,4-difluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(F)cc3F)Oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C22H17ClF2N2O4S/c1-13-2-6-16(7-3-13)32(29,30)27-12-21(31-20-9-4-14(23)10-19(20)27)22(28)26-18-8-5-15(24)11-17(18)25/h2-11,21H,12H2,1H3,(H,26,28)/t21-/m1/s1
InChIKeyOQCXXDFZIWHUDK-OAQYLSRUSA-N
XLogP4.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.90
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-6-chloro-N-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080758
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080282
4-(benzenesulfonyl)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096501
(2R)-6-chloro-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080759
(2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41168629
(2S)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801154
(2R)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801155
(2R)-N-(1,3-benzodioxol-5-yl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080751
(2S)-N-(3-acetylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080780
(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080696
(2S)-4-(benzenesulfonyl)-6-chloro-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080377
(2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080791

Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-N-(2,4-difluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-6-chloro-N-(2,4-difluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080765) is (2R)-6-chloro-N-(2,4-difluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-6-chloro-N-(2,4-difluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-6-chloro-N-(2,4-difluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(F)cc3F)Oc3ccc(Cl)cc32)cc1.
What is the InChIKey of (2R)-6-chloro-N-(2,4-difluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OQCXXDFZIWHUDK-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H17ClF2N2O4S/c1-13-2-6-16(7-3-13)32(29,30)27-12-21(31-20-9-4-14(23)10-19(20)27)22(28)26-18-8-5-15(24)11-17(18)25/h2-11,21H,12H2,1H3,(H,26,28)/t21-/m1/s1.
What are the key properties of (2R)-6-chloro-N-(2,4-difluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-6-chloro-N-(2,4-difluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 478.90 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-chloro-N-(2,4-difluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).