4-(benzenesulfonyl)-7-methyl-N-(2-phenylmethoxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H26N2O5S — CID 133235946

IUPAC4-(benzenesulfonyl)-7-methyl-N-(2-phenylmethoxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)OC(C(=O)NCCOCc1ccccc1)CN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N2O5S/c1-19-12-13-22-23(16-19)32-24(17-27(22)33(29,30)21-10-6-3-7-11-21)25(28)26-14-15-31-18-20-8-4-2-5-9-20/h2-13,16,24H,14-15,17-18H2,1H3,(H,26,28)
InChIKeyMMLNXEMMCDUWPH-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.28
Rot. Bonds8

About 4-(benzenesulfonyl)-7-methyl-N-(2-phenylmethoxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(benzenesulfonyl)-7-methyl-N-(2-phenylmethoxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133235946) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-7-methyl-N-(2-phenylmethoxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-7-methyl-N-(2-phenylmethoxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133235946
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name4-(benzenesulfonyl)-7-methyl-N-(2-phenylmethoxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)OC(C(=O)NCCOCc1ccccc1)CN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N2O5S/c1-19-12-13-22-23(16-19)32-24(17-27(22)33(29,30)21-10-6-3-7-11-21)25(28)26-14-15-31-18-20-8-4-2-5-9-20/h2-13,16,24H,14-15,17-18H2,1H3,(H,26,28)
InChIKeyMMLNXEMMCDUWPH-UHFFFAOYSA-N
XLogP3.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080927
4-(benzenesulfonyl)-N-(2-cyclopentylsulfanylethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199792
7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-naphthalen-1-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133220542
4-(benzenesulfonyl)-7-methyl-N-(naphthalen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133218852
4-(4-methoxyphenyl)sulfonyl-7-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133231280
(2R)-4-(benzenesulfonyl)-N-[2-(4-chlorophenoxy)ethyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065513
(2R)-4-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125076254
4-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133250686
(2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125071477
(2R)-4-(benzenesulfonyl)-N-[(2S)-2-ethylhexyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064257
N-[2-(2-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133252226
4-(benzenesulfonyl)-6-methyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133244774

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-7-methyl-N-(2-phenylmethoxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-7-methyl-N-(2-phenylmethoxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133235946) is 4-(benzenesulfonyl)-7-methyl-N-(2-phenylmethoxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-7-methyl-N-(2-phenylmethoxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-7-methyl-N-(2-phenylmethoxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)OC(C(=O)NCCOCc1ccccc1)CN2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-7-methyl-N-(2-phenylmethoxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MMLNXEMMCDUWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-19-12-13-22-23(16-19)32-24(17-27(22)33(29,30)21-10-6-3-7-11-21)25(28)26-14-15-31-18-20-8-4-2-5-9-20/h2-13,16,24H,14-15,17-18H2,1H3,(H,26,28).
What are the key properties of 4-(benzenesulfonyl)-7-methyl-N-(2-phenylmethoxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(benzenesulfonyl)-7-methyl-N-(2-phenylmethoxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-7-methyl-N-(2-phenylmethoxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133235946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).