(2R)-4-benzylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H28N2O5S — CID 92683801

IUPAC(2R)-4-benzylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)Oc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1
InChIInChI=1S/C26H28N2O5S/c1-19(2)32-22-14-12-20(13-15-22)16-27-26(29)25-17-28(23-10-6-7-11-24(23)33-25)34(30,31)18-21-8-4-3-5-9-21/h3-15,19,25H,16-18H2,1-2H3,(H,27,29)/t25-/m1/s1
InChIKeyNFRYMZRMXMZGAN-RUZDIDTESA-N
MW480.59 g/mol
LogP3.89
Rot. Bonds8

About (2R)-4-benzylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-benzylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 92683801) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is (2R)-4-benzylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-benzylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID92683801
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name(2R)-4-benzylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)Oc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1
InChIInChI=1S/C26H28N2O5S/c1-19(2)32-22-14-12-20(13-15-22)16-27-26(29)25-17-28(23-10-6-7-11-24(23)33-25)34(30,31)18-21-8-4-3-5-9-21/h3-15,19,25H,16-18H2,1-2H3,(H,27,29)/t25-/m1/s1
InChIKeyNFRYMZRMXMZGAN-RUZDIDTESA-N
XLogP3.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-4-benzylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

4-benzylsulfonyl-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53282998
N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53283035
6-chloro-4-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53284716
(2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30394950
(2R)-4-benzylsulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125059435
(2S)-4-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28636987
(2R)-4-benzylsulfonyl-N-[(1R)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92674048
(2S)-4-benzylsulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94018577
(2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92681583
(2R)-N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94023947
(2S)-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677239
(2R)-4-benzylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125085206

Frequently Asked Questions

What is the IUPAC name of (2R)-4-benzylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-benzylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 92683801) is (2R)-4-benzylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-benzylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-benzylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)Oc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1.
What is the InChIKey of (2R)-4-benzylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is NFRYMZRMXMZGAN-RUZDIDTESA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-19(2)32-22-14-12-20(13-15-22)16-27-26(29)25-17-28(23-10-6-7-11-24(23)33-25)34(30,31)18-21-8-4-3-5-9-21/h3-15,19,25H,16-18H2,1-2H3,(H,27,29)/t25-/m1/s1.
What are the key properties of (2R)-4-benzylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-benzylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-benzylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 92683801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).