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

C20H24N2O5S — CID 125060089

IUPAC(2S)-4-ethylsulfonyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1C[C@@H](C(=O)N[C@H](C)c2ccccc2OC)Oc2ccccc21
InChIInChI=1S/C20H24N2O5S/c1-4-28(24,25)22-13-19(27-18-12-8-6-10-16(18)22)20(23)21-14(2)15-9-5-7-11-17(15)26-3/h5-12,14,19H,4,13H2,1-3H3,(H,21,23)/t14-,19+/m1/s1
InChIKeyMBCMGDPPPRQEGR-KUHUBIRLSA-N
MW404.49 g/mol
LogP2.49
Rot. Bonds6

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

(2S)-4-ethylsulfonyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125060089) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is (2S)-4-ethylsulfonyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-ethylsulfonyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125060089
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name(2S)-4-ethylsulfonyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1C[C@@H](C(=O)N[C@H](C)c2ccccc2OC)Oc2ccccc21
InChIInChI=1S/C20H24N2O5S/c1-4-28(24,25)22-13-19(27-18-12-8-6-10-16(18)22)20(23)21-14(2)15-9-5-7-11-17(15)26-3/h5-12,14,19H,4,13H2,1-3H3,(H,21,23)/t14-,19+/m1/s1
InChIKeyMBCMGDPPPRQEGR-KUHUBIRLSA-N
XLogP2.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-benzylsulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125059435
(2S)-4-ethylsulfonyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125078677
(2R)-4-ethylsulfonyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125042320
(2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125083052
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133217283
(2R)-4-benzylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125085206
(2R)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125060769
(2R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38012735
N-[(2-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43916114
4-(4-chlorophenyl)sulfonyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133160910
4-(benzenesulfonyl)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133186448
(2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30394950

Frequently Asked Questions

What is the IUPAC name of (2S)-4-ethylsulfonyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-ethylsulfonyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125060089) is (2S)-4-ethylsulfonyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-ethylsulfonyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-ethylsulfonyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCS(=O)(=O)N1C[C@@H](C(=O)N[C@H](C)c2ccccc2OC)Oc2ccccc21.
What is the InChIKey of (2S)-4-ethylsulfonyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MBCMGDPPPRQEGR-KUHUBIRLSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-4-28(24,25)22-13-19(27-18-12-8-6-10-16(18)22)20(23)21-14(2)15-9-5-7-11-17(15)26-3/h5-12,14,19H,4,13H2,1-3H3,(H,21,23)/t14-,19+/m1/s1.
What are the key properties of (2S)-4-ethylsulfonyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-ethylsulfonyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-ethylsulfonyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125060089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).