4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H24N2O6S — CID 133165161

IUPAC4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(NC(=O)C1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H24N2O6S/c1-17(18-11-12-22-23(15-18)32-14-13-31-22)26-25(28)24-16-27(20-9-5-6-10-21(20)33-24)34(29,30)19-7-3-2-4-8-19/h2-12,15,17,24H,13-14,16H2,1H3,(H,26,28)
InChIKeyAFBDWNIKQXNRLD-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.29
Rot. Bonds5

About 4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133165161) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133165161
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Name4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(NC(=O)C1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H24N2O6S/c1-17(18-11-12-22-23(15-18)32-14-13-31-22)26-25(28)24-16-27(20-9-5-6-10-21(20)33-24)34(29,30)19-7-3-2-4-8-19/h2-12,15,17,24H,13-14,16H2,1H3,(H,26,28)
InChIKeyAFBDWNIKQXNRLD-UHFFFAOYSA-N
XLogP3.29
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-(benzenesulfonyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92678043
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133230450
4-(benzenesulfonyl)-N-[1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280681
4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162437
(2R)-4-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9361657
(2R)-4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125078893
(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125088203
(2R)-4-(benzenesulfonyl)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125084305
(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
(2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672024
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080730
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080731

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133165161) is 4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(NC(=O)C1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is AFBDWNIKQXNRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-17(18-11-12-22-23(15-18)32-14-13-31-22)26-25(28)24-16-27(20-9-5-6-10-21(20)33-24)34(29,30)19-7-3-2-4-8-19/h2-12,15,17,24H,13-14,16H2,1H3,(H,26,28).
What are the key properties of 4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133165161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).