(2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H28N2O5S — CID 30394950

IUPAC(2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1
InChIInChI=1S/C26H28N2O5S/c1-3-32-22-15-13-21(14-16-22)19(2)27-26(29)25-17-28(23-11-7-8-12-24(23)33-25)34(30,31)18-20-9-5-4-6-10-20/h4-16,19,25H,3,17-18H2,1-2H3,(H,27,29)/t19-,25+/m1/s1
InChIKeyVGEIXEYAJHQSAH-CLOONOSVSA-N
MW480.59 g/mol
LogP4.06
Rot. Bonds8

About (2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 30394950) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is (2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID30394950
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name(2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1
InChIInChI=1S/C26H28N2O5S/c1-3-32-22-15-13-21(14-16-22)19(2)27-26(29)25-17-28(23-11-7-8-12-24(23)33-25)34(30,31)18-20-9-5-4-6-10-20/h4-16,19,25H,3,17-18H2,1-2H3,(H,27,29)/t19-,25+/m1/s1
InChIKeyVGEIXEYAJHQSAH-CLOONOSVSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

(2R)-4-benzylsulfonyl-N-[(1R)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92674048
(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-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125085206
(2S)-4-benzylsulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94018577
(2S)-4-ethylsulfonyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125078677
4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162437
4-(benzenesulfonyl)-N-[1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280681
N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53283035
(2S)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94020368
(2R)-4-benzylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92683801
(2S)-4-ethylsulfonyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125060089

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 30394950) is (2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1.
What is the InChIKey of (2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is VGEIXEYAJHQSAH-CLOONOSVSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-3-32-22-15-13-21(14-16-22)19(2)27-26(29)25-17-28(23-11-7-8-12-24(23)33-25)34(30,31)18-20-9-5-4-6-10-20/h4-16,19,25H,3,17-18H2,1-2H3,(H,27,29)/t19-,25+/m1/s1.
What are the key properties of (2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 30394950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).