(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H19FN2O4S — CID 93487302

IUPAC(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O4S/c1-12(13-7-9-14(19)10-8-13)20-18(22)17-11-21(26(2,23)24)15-5-3-4-6-16(15)25-17/h3-10,12,17H,11H2,1-2H3,(H,20,22)/t12-,17-/m1/s1
InChIKeyRNBYTTIUUXYNBS-SJKOYZFVSA-N
MW378.43 g/mol
LogP2.23
Rot. Bonds4

About (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 93487302) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID93487302
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O4S/c1-12(13-7-9-14(19)10-8-13)20-18(22)17-11-21(26(2,23)24)15-5-3-4-6-16(15)25-17/h3-10,12,17H,11H2,1-2H3,(H,20,22)/t12-,17-/m1/s1
InChIKeyRNBYTTIUUXYNBS-SJKOYZFVSA-N
XLogP2.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014004
(2R)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125079491
(2S)-N-[(2S)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100568579
(2R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38012735
(2S)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94020368
(2S)-4-ethylsulfonyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125078677
(2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94008883
(2R)-N-[(2R)-butan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672343
(2R)-N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94023947
6-chloro-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132763368
(2R)-4-(benzenesulfonyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92678043
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28574380

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 93487302) is (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is C[C@@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1)c1ccc(F)cc1.
What is the InChIKey of (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is RNBYTTIUUXYNBS-SJKOYZFVSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c1-12(13-7-9-14(19)10-8-13)20-18(22)17-11-21(26(2,23)24)15-5-3-4-6-16(15)25-17/h3-10,12,17H,11H2,1-2H3,(H,20,22)/t12-,17-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 93487302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).