4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H26N2O4S — CID 133162437

IUPAC4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCc1ccc(C(C)NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1
InChIInChI=1S/C25H26N2O4S/c1-3-19-13-15-20(16-14-19)18(2)26-25(28)24-17-27(22-11-7-8-12-23(22)31-24)32(29,30)21-9-5-4-6-10-21/h4-16,18,24H,3,17H2,1-2H3,(H,26,28)
InChIKeyHDTDWDAHGMASIT-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.08
Rot. Bonds6

About 4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133162437) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133162437
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCc1ccc(C(C)NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1
InChIInChI=1S/C25H26N2O4S/c1-3-19-13-15-20(16-14-19)18(2)26-25(28)24-17-27(22-11-7-8-12-23(22)31-24)32(29,30)21-9-5-4-6-10-21/h4-16,18,24H,3,17H2,1-2H3,(H,26,28)
InChIKeyHDTDWDAHGMASIT-UHFFFAOYSA-N
XLogP4.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(benzenesulfonyl)-6-chloro-N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100742894
(2R)-4-(benzenesulfonyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92678043
4-(benzenesulfonyl)-N-[1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280681
4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133165161
(2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080090
4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 155944113
(2S)-4-ethylsulfonyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125078677
6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133184700
(2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672024
(2R)-4-benzylsulfonyl-N-[(1R)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92674048
4-(benzenesulfonyl)-N-(2-phenylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133229166
(2R)-4-(benzenesulfonyl)-7-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125077307

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133162437) is 4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCc1ccc(C(C)NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1.
What is the InChIKey of 4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is HDTDWDAHGMASIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-3-19-13-15-20(16-14-19)18(2)26-25(28)24-17-27(22-11-7-8-12-23(22)31-24)32(29,30)21-9-5-4-6-10-21/h4-16,18,24H,3,17H2,1-2H3,(H,26,28).
What are the key properties of 4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133162437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).