4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H23F3N2O5S — CID 133199690

IUPAC4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC(C(=O)NCc3cccc(C(F)(F)F)c3)Oc3ccc(C)cc32)cc1
InChIInChI=1S/C25H23F3N2O5S/c1-16-6-11-22-21(12-16)30(36(32,33)20-9-7-19(34-2)8-10-20)15-23(35-22)24(31)29-14-17-4-3-5-18(13-17)25(26,27)28/h3-13,23H,14-15H2,1-2H3,(H,29,31)
InChIKeyZVQBTHNTZNQRPW-UHFFFAOYSA-N
MW520.53 g/mol
LogP4.30
Rot. Bonds6

About 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133199690) has the molecular formula C25H23F3N2O5S and a molecular weight of 520.53 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133199690
Molecular FormulaC25H23F3N2O5S
Molecular Weight520.53 g/mol
Exact Mass520.13
IUPAC Name4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC(C(=O)NCc3cccc(C(F)(F)F)c3)Oc3ccc(C)cc32)cc1
InChIInChI=1S/C25H23F3N2O5S/c1-16-6-11-22-21(12-16)30(36(32,33)20-9-7-19(34-2)8-10-20)15-23(35-22)24(31)29-14-17-4-3-5-18(13-17)25(26,27)28/h3-13,23H,14-15H2,1-2H3,(H,29,31)
InChIKeyZVQBTHNTZNQRPW-UHFFFAOYSA-N
XLogP4.30
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133262273
(2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080927
4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162855
N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280784
4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133204175
4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133189243
(2S)-4-(4-methoxyphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080869
(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064772
(2R)-4-(benzenesulfonyl)-6-methyl-N-(naphthalen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064583
(2R)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[(2S)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125075081
(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125079431
(2R)-6-chloro-4-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064949

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133199690) is 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2CC(C(=O)NCc3cccc(C(F)(F)F)c3)Oc3ccc(C)cc32)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZVQBTHNTZNQRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O5S/c1-16-6-11-22-21(12-16)30(36(32,33)20-9-7-19(34-2)8-10-20)15-23(35-22)24(31)29-14-17-4-3-5-18(13-17)25(26,27)28/h3-13,23H,14-15H2,1-2H3,(H,29,31).
What are the key properties of 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 520.53 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133199690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).