(2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H21ClN2O4S — CID 9301610

IUPAC(2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CN(S(=O)(=O)/C=C/c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C20H21ClN2O4S/c1-2-12-22-20(24)19-14-23(17-5-3-4-6-18(17)27-19)28(25,26)13-11-15-7-9-16(21)10-8-15/h3-11,13,19H,2,12,14H2,1H3,(H,22,24)/b13-11+/t19-/m1/s1
InChIKeyNZDGETBADBSURN-XSSIKURBSA-N
MW420.92 g/mol
LogP3.43
Rot. Bonds6

About (2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 9301610) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is (2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID9301610
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name(2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CN(S(=O)(=O)/C=C/c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C20H21ClN2O4S/c1-2-12-22-20(24)19-14-23(17-5-3-4-6-18(17)27-19)28(25,26)13-11-15-7-9-16(21)10-8-15/h3-11,13,19H,2,12,14H2,1H3,(H,22,24)/b13-11+/t19-/m1/s1
InChIKeyNZDGETBADBSURN-XSSIKURBSA-N
XLogP3.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-[(E)-2-phenylethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9301537
(2R)-N-[2-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065090
(2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101598
(2S)-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677239
4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43025846
2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid
CID 45415300
(2R)-4-[2-(2,4-dichlorophenyl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101642
(2S)-N-propyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9301613
(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049
4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 55681746
4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46445081
(2S)-4-(2-phenylsulfanylacetyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101031

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 9301610) is (2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)[C@H]1CN(S(=O)(=O)/C=C/c2ccc(Cl)cc2)c2ccccc2O1.
What is the InChIKey of (2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is NZDGETBADBSURN-XSSIKURBSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-2-12-22-20(24)19-14-23(17-5-3-4-6-18(17)27-19)28(25,26)13-11-15-7-9-16(21)10-8-15/h3-11,13,19H,2,12,14H2,1H3,(H,22,24)/b13-11+/t19-/m1/s1.
What are the key properties of (2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 420.92 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 9301610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).