N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide

C23H23NO4S — CID 56728493

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide
SMILESO=S(=O)(NC(Cc1ccccc1)c1ccc2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C23H23NO4S/c25-29(26,20-10-5-2-6-11-20)24-21(16-18-8-3-1-4-9-18)19-12-13-22-23(17-19)28-15-7-14-27-22/h1-6,8-13,17,21,24H,7,14-16H2
InChIKeyIOVDYTXWTNZYRW-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.11
Rot. Bonds6

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide (PubChem CID 56728493) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide
PubChem CID56728493
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide
SMILESO=S(=O)(NC(Cc1ccccc1)c1ccc2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C23H23NO4S/c25-29(26,20-10-5-2-6-11-20)24-21(16-18-8-3-1-4-9-18)19-12-13-22-23(17-19)28-15-7-14-27-22/h1-6,8-13,17,21,24H,7,14-16H2
InChIKeyIOVDYTXWTNZYRW-UHFFFAOYSA-N
XLogP4.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate
CID 56728594
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2,4-dimethylbenzenesulfonamide
CID 56728502
ethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate
CID 56728596
5-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-methoxybenzenesulfonamide
CID 56728526
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide
CID 5214902
N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 42909960
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate
CID 3312735
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide
CID 56728627
[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyridin-3-ylethyl]hydrazine
CID 105212034
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide
CID 56728576
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide
CID 56728490

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide (CID 56728493) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide is O=S(=O)(NC(Cc1ccccc1)c1ccc2c(c1)OCCCO2)c1ccccc1.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide?
The InChIKey is IOVDYTXWTNZYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c25-29(26,20-10-5-2-6-11-20)24-21(16-18-8-3-1-4-9-18)19-12-13-22-23(17-19)28-15-7-14-27-22/h1-6,8-13,17,21,24H,7,14-16H2.
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide has a molecular weight of 409.51 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 56728493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).