N-[(2,5-diethylphenyl)methyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H32N2O4S — CID 133161801

IUPACN-[(2,5-diethylphenyl)methyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCc1ccc(CC)c(CNC(=O)C2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c1
InChIInChI=1S/C28H32N2O4S/c1-5-21-10-11-22(6-2)23(16-21)17-29-28(31)27-18-30(25-14-9-20(4)15-26(25)34-27)35(32,33)24-12-7-19(3)8-13-24/h7-16,27H,5-6,17-18H2,1-4H3,(H,29,31)
InChIKeyHRGZUQAKRWEMJZ-UHFFFAOYSA-N
MW492.64 g/mol
LogP4.70
Rot. Bonds7

About N-[(2,5-diethylphenyl)methyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[(2,5-diethylphenyl)methyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133161801) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is N-[(2,5-diethylphenyl)methyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2,5-diethylphenyl)methyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133161801
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC NameN-[(2,5-diethylphenyl)methyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCc1ccc(CC)c(CNC(=O)C2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c1
InChIInChI=1S/C28H32N2O4S/c1-5-21-10-11-22(6-2)23(16-21)17-29-28(31)27-18-30(25-14-9-20(4)15-26(25)34-27)35(32,33)24-12-7-19(3)8-13-24/h7-16,27H,5-6,17-18H2,1-4H3,(H,29,31)
InChIKeyHRGZUQAKRWEMJZ-UHFFFAOYSA-N
XLogP4.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-methyl-4-(4-methylphenyl)sulfonyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133206013
(2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080537
(2S)-N-[(2,5-diethylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100692587
4-(benzenesulfonyl)-7-methyl-N-(naphthalen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133218852
(2S)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080985
(2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080927
(2R)-6-methyl-N-[(2-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080461
7-methyl-4-(4-methylphenyl)sulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133190324
(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080696
N-(2,4-dimethylpentan-3-yl)-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132673222
(2S)-4-(4-methoxyphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080869
4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133262273

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-diethylphenyl)methyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[(2,5-diethylphenyl)methyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133161801) is N-[(2,5-diethylphenyl)methyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[(2,5-diethylphenyl)methyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[(2,5-diethylphenyl)methyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCc1ccc(CC)c(CNC(=O)C2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c1.
What is the InChIKey of N-[(2,5-diethylphenyl)methyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is HRGZUQAKRWEMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-5-21-10-11-22(6-2)23(16-21)17-29-28(31)27-18-30(25-14-9-20(4)15-26(25)34-27)35(32,33)24-12-7-19(3)8-13-24/h7-16,27H,5-6,17-18H2,1-4H3,(H,29,31).
What are the key properties of N-[(2,5-diethylphenyl)methyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[(2,5-diethylphenyl)methyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 492.64 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-diethylphenyl)methyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133161801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).