(2R)-4-ethylsulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H26N2O4S — CID 125057302

IUPAC(2R)-4-ethylsulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1C[C@H](C(=O)NC(C)(C)Cc2ccccc2)Oc2ccccc21
InChIInChI=1S/C21H26N2O4S/c1-4-28(25,26)23-15-19(27-18-13-9-8-12-17(18)23)20(24)22-21(2,3)14-16-10-6-5-7-11-16/h5-13,19H,4,14-15H2,1-3H3,(H,22,24)/t19-/m1/s1
InChIKeyFDAKBZITLKEYCN-LJQANCHMSA-N
MW402.52 g/mol
LogP2.74
Rot. Bonds6

About (2R)-4-ethylsulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-ethylsulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125057302) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (2R)-4-ethylsulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-ethylsulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125057302
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(2R)-4-ethylsulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1C[C@H](C(=O)NC(C)(C)Cc2ccccc2)Oc2ccccc21
InChIInChI=1S/C21H26N2O4S/c1-4-28(25,26)23-15-19(27-18-13-9-8-12-17(18)23)20(24)22-21(2,3)14-16-10-6-5-7-11-16/h5-13,19H,4,14-15H2,1-3H3,(H,22,24)/t19-/m1/s1
InChIKeyFDAKBZITLKEYCN-LJQANCHMSA-N
XLogP2.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethylsulfonyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 50947908
6-chloro-N-(2-methyl-1-phenylpropan-2-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133210569
4-ethylsulfonyl-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53282988
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43909448
(2S)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100646370
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125076327
(2S)-4-benzylsulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94018577
4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132660185
N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53283035
(2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92681583
(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080811
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125057220

Frequently Asked Questions

What is the IUPAC name of (2R)-4-ethylsulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-ethylsulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125057302) is (2R)-4-ethylsulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-ethylsulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-ethylsulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCS(=O)(=O)N1C[C@H](C(=O)NC(C)(C)Cc2ccccc2)Oc2ccccc21.
What is the InChIKey of (2R)-4-ethylsulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is FDAKBZITLKEYCN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-4-28(25,26)23-15-19(27-18-13-9-8-12-17(18)23)20(24)22-21(2,3)14-16-10-6-5-7-11-16/h5-13,19H,4,14-15H2,1-3H3,(H,22,24)/t19-/m1/s1.
What are the key properties of (2R)-4-ethylsulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-ethylsulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-ethylsulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125057302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).