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

C20H22N2O4S — CID 9301537

IUPAC(2R)-4-[(E)-2-phenylethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CN(S(=O)(=O)/C=C/c2ccccc2)c2ccccc2O1
InChIInChI=1S/C20H22N2O4S/c1-2-13-21-20(23)19-15-22(17-10-6-7-11-18(17)26-19)27(24,25)14-12-16-8-4-3-5-9-16/h3-12,14,19H,2,13,15H2,1H3,(H,21,23)/b14-12+/t19-/m1/s1
InChIKeyPWTOQFKVVLFQRL-XYDKVEKUSA-N
MW386.47 g/mol
LogP2.78
Rot. Bonds6

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

(2R)-4-[(E)-2-phenylethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 9301537) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (2R)-4-[(E)-2-phenylethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[(E)-2-phenylethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID9301537
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(2R)-4-[(E)-2-phenylethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CN(S(=O)(=O)/C=C/c2ccccc2)c2ccccc2O1
InChIInChI=1S/C20H22N2O4S/c1-2-13-21-20(23)19-15-22(17-10-6-7-11-18(17)26-19)27(24,25)14-12-16-8-4-3-5-9-16/h3-12,14,19H,2,13,15H2,1H3,(H,21,23)/b14-12+/t19-/m1/s1
InChIKeyPWTOQFKVVLFQRL-XYDKVEKUSA-N
XLogP2.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9301610
2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid
CID 45415300
(2S)-4-(2-phenylsulfanylacetyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101031
(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
tert-butyl N-[3-oxo-3-[(2S)-2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propyl]carbamate
CID 9425323
4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43025846
4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132660185
(2R)-N-[2-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065090
4-benzylsulfonyl-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53282998
(2R)-4-[(E)-3-(furan-2-yl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101383
4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133164421

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(E)-2-phenylethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[(E)-2-phenylethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 9301537) is (2R)-4-[(E)-2-phenylethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[(E)-2-phenylethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[(E)-2-phenylethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)[C@H]1CN(S(=O)(=O)/C=C/c2ccccc2)c2ccccc2O1.
What is the InChIKey of (2R)-4-[(E)-2-phenylethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PWTOQFKVVLFQRL-XYDKVEKUSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-2-13-21-20(23)19-15-22(17-10-6-7-11-18(17)26-19)27(24,25)14-12-16-8-4-3-5-9-16/h3-12,14,19H,2,13,15H2,1H3,(H,21,23)/b14-12+/t19-/m1/s1.
What are the key properties of (2R)-4-[(E)-2-phenylethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[(E)-2-phenylethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 2.78, 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-phenylethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 9301537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).