(2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H18Cl2N2O4S — CID 41168629

IUPAC(2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cc(Cl)ccc3Cl)Oc3ccccc32)cc1
InChIInChI=1S/C22H18Cl2N2O4S/c1-14-6-9-16(10-7-14)31(28,29)26-13-21(30-20-5-3-2-4-19(20)26)22(27)25-18-12-15(23)8-11-17(18)24/h2-12,21H,13H2,1H3,(H,25,27)/t21-/m1/s1
InChIKeyLXOUULDQFIVMRK-OAQYLSRUSA-N
MW477.37 g/mol
LogP4.90
Rot. Bonds4

About (2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 41168629) has the molecular formula C22H18Cl2N2O4S and a molecular weight of 477.37 g/mol. Its IUPAC name is (2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID41168629
Molecular FormulaC22H18Cl2N2O4S
Molecular Weight477.37 g/mol
Exact Mass476.04
IUPAC Name(2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cc(Cl)ccc3Cl)Oc3ccccc32)cc1
InChIInChI=1S/C22H18Cl2N2O4S/c1-14-6-9-16(10-7-14)31(28,29)26-13-21(30-20-5-3-2-4-19(20)26)22(27)25-18-12-15(23)8-11-17(18)24/h2-12,21H,13H2,1H3,(H,25,27)/t21-/m1/s1
InChIKeyLXOUULDQFIVMRK-OAQYLSRUSA-N
XLogP4.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178483
(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
(2S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178474
(2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080050
(2S)-N-(2,3-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178500
(2R)-6-chloro-N-(2,4-difluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080765
4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096461
(2R)-N-(2-ethylsulfanylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28570518
(2R)-N-(1,3-benzodioxol-5-yl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080751
(2R)-6-chloro-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080759
4-(benzenesulfonyl)-N-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096458

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 41168629) is (2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cc(Cl)ccc3Cl)Oc3ccccc32)cc1.
What is the InChIKey of (2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is LXOUULDQFIVMRK-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4S/c1-14-6-9-16(10-7-14)31(28,29)26-13-21(30-20-5-3-2-4-19(20)26)22(27)25-18-12-15(23)8-11-17(18)24/h2-12,21H,13H2,1H3,(H,25,27)/t21-/m1/s1.
What are the key properties of (2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 477.37 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 41168629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).