5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C18H17F3N2O4S — CID 43924866

IUPAC5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccccc21
InChIInChI=1S/C18H17F3N2O4S/c1-28(25,26)23-11-10-16(27-15-5-3-2-4-14(15)23)17(24)22-13-8-6-12(7-9-13)18(19,20)21/h2-9,16H,10-11H2,1H3,(H,22,24)
InChIKeyCMVWRLBVDVRQMK-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.26
Rot. Bonds3

About 5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 43924866) has the molecular formula C18H17F3N2O4S and a molecular weight of 414.41 g/mol. Its IUPAC name is 5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID43924866
Molecular FormulaC18H17F3N2O4S
Molecular Weight414.41 g/mol
Exact Mass414.09
IUPAC Name5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccccc21
InChIInChI=1S/C18H17F3N2O4S/c1-28(25,26)23-11-10-16(27-15-5-3-2-4-14(15)23)17(24)22-13-8-6-12(7-9-13)18(19,20)21/h2-9,16H,10-11H2,1H3,(H,22,24)
InChIKeyCMVWRLBVDVRQMK-UHFFFAOYSA-N
XLogP3.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-methylsulfonyl-N-phenyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490298
(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490342
(2S)-N-(3,5-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490437
5-methylsulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 46776805
5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43922128
(2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491568
N-(3-chloro-4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43921705
(2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38106651
(2R)-N-(3,4-dimethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490889
4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096508
7-methyl-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098360
(2S)-N-cyclohexyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490151

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of 5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 43924866) is 5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for 5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for 5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CS(=O)(=O)N1CCC(C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccccc21.
What is the InChIKey of 5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is CMVWRLBVDVRQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4S/c1-28(25,26)23-11-10-16(27-15-5-3-2-4-14(15)23)17(24)22-13-8-6-12(7-9-13)18(19,20)21/h2-9,16H,10-11H2,1H3,(H,22,24).
What are the key properties of 5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 414.41 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 43924866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).