(2R)-6-chloro-4-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H16ClF3N2O4S — CID 125064949

IUPAC(2R)-6-chloro-4-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)Oc2ccc(Cl)cc21
InChIInChI=1S/C18H16ClF3N2O4S/c1-29(26,27)24-10-16(28-15-6-5-13(19)8-14(15)24)17(25)23-9-11-3-2-4-12(7-11)18(20,21)22/h2-8,16H,9-10H2,1H3,(H,23,25)/t16-/m1/s1
InChIKeyUXQVHKAAXPXKPE-MRXNPFEDSA-N
MW448.85 g/mol
LogP3.20
Rot. Bonds4

About (2R)-6-chloro-4-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-chloro-4-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125064949) has the molecular formula C18H16ClF3N2O4S and a molecular weight of 448.85 g/mol. Its IUPAC name is (2R)-6-chloro-4-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-6-chloro-4-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125064949
Molecular FormulaC18H16ClF3N2O4S
Molecular Weight448.85 g/mol
Exact Mass448.05
IUPAC Name(2R)-6-chloro-4-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)Oc2ccc(Cl)cc21
InChIInChI=1S/C18H16ClF3N2O4S/c1-29(26,27)24-10-16(28-15-6-5-13(19)8-14(15)24)17(25)23-9-11-3-2-4-12(7-11)18(20,21)22/h2-8,16H,9-10H2,1H3,(H,23,25)/t16-/m1/s1
InChIKeyUXQVHKAAXPXKPE-MRXNPFEDSA-N
XLogP3.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.85
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162855
(2R)-N-benzyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487263
(2R)-6-chloro-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28577537
6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43921930
(2R)-6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491583
(2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28635302
(2S)-6-chloro-4-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490016
(2S)-6-chloro-4-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28572068
6-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43909635
6-chloro-4-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53284716
(2S)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30378882
(2R)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30378887

Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-4-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-6-chloro-4-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125064949) is (2R)-6-chloro-4-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-6-chloro-4-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-6-chloro-4-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1C[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)Oc2ccc(Cl)cc21.
What is the InChIKey of (2R)-6-chloro-4-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is UXQVHKAAXPXKPE-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16ClF3N2O4S/c1-29(26,27)24-10-16(28-15-6-5-13(19)8-14(15)24)17(25)23-9-11-3-2-4-12(7-11)18(20,21)22/h2-8,16H,9-10H2,1H3,(H,23,25)/t16-/m1/s1.
What are the key properties of (2R)-6-chloro-4-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-6-chloro-4-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 448.85 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-chloro-4-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125064949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).