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

C20H24N2O6S2 — CID 125078677

IUPAC(2S)-4-ethylsulfonyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1C[C@@H](C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)Oc2ccccc21
InChIInChI=1S/C20H24N2O6S2/c1-4-30(26,27)22-13-19(28-18-8-6-5-7-17(18)22)20(23)21-14(2)15-9-11-16(12-10-15)29(3,24)25/h5-12,14,19H,4,13H2,1-3H3,(H,21,23)/t14-,19+/m1/s1
InChIKeyCVPDVTCPODKFTH-KUHUBIRLSA-N
MW452.55 g/mol
LogP1.88
Rot. Bonds6

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

(2S)-4-ethylsulfonyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125078677) has the molecular formula C20H24N2O6S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is (2S)-4-ethylsulfonyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-ethylsulfonyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125078677
Molecular FormulaC20H24N2O6S2
Molecular Weight452.55 g/mol
Exact Mass452.11
IUPAC Name(2S)-4-ethylsulfonyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1C[C@@H](C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)Oc2ccccc21
InChIInChI=1S/C20H24N2O6S2/c1-4-30(26,27)22-13-19(28-18-8-6-5-7-17(18)22)20(23)21-14(2)15-9-11-16(12-10-15)29(3,24)25/h5-12,14,19H,4,13H2,1-3H3,(H,21,23)/t14-,19+/m1/s1
InChIKeyCVPDVTCPODKFTH-KUHUBIRLSA-N
XLogP1.88
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125083052
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487302
4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162437
(2R)-4-benzylsulfonyl-N-[(1R)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92674048
(2S)-4-ethylsulfonyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125060089
(3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51542608
(2R)-4-(benzenesulfonyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92678043
(2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30394950
(2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014004
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080731
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080730
4-(benzenesulfonyl)-N-[1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280681

Frequently Asked Questions

What is the IUPAC name of (2S)-4-ethylsulfonyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-ethylsulfonyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125078677) is (2S)-4-ethylsulfonyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-ethylsulfonyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-ethylsulfonyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCS(=O)(=O)N1C[C@@H](C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)Oc2ccccc21.
What is the InChIKey of (2S)-4-ethylsulfonyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is CVPDVTCPODKFTH-KUHUBIRLSA-N. The full InChI is InChI=1S/C20H24N2O6S2/c1-4-30(26,27)22-13-19(28-18-8-6-5-7-17(18)22)20(23)21-14(2)15-9-11-16(12-10-15)29(3,24)25/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-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-ethylsulfonyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 452.55 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-ethylsulfonyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125078677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).