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

C24H24ClNO5S — CID 56728526

IUPAC5-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)NC(Cc1ccccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H24ClNO5S/c1-29-22-11-9-19(25)16-24(22)32(27,28)26-20(14-17-6-3-2-4-7-17)18-8-10-21-23(15-18)31-13-5-12-30-21/h2-4,6-11,15-16,20,26H,5,12-14H2,1H3
InChIKeyVVZUITHVPHXBHV-UHFFFAOYSA-N
MW473.98 g/mol
LogP4.77
Rot. Bonds7

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

5-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-methoxybenzenesulfonamide (PubChem CID 56728526) has the molecular formula C24H24ClNO5S and a molecular weight of 473.98 g/mol. Its IUPAC name is 5-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-methoxybenzenesulfonamide
PubChem CID56728526
Molecular FormulaC24H24ClNO5S
Molecular Weight473.98 g/mol
Exact Mass473.11
IUPAC Name5-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)NC(Cc1ccccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H24ClNO5S/c1-29-22-11-9-19(25)16-24(22)32(27,28)26-20(14-17-6-3-2-4-7-17)18-8-10-21-23(15-18)31-13-5-12-30-21/h2-4,6-11,15-16,20,26H,5,12-14H2,1H3
InChIKeyVVZUITHVPHXBHV-UHFFFAOYSA-N
XLogP4.77
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide
CID 56728493
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2,4-dimethylbenzenesulfonamide
CID 56728502
N-[1,2-bis(4-methoxyphenyl)ethyl]-5-chloro-2-methoxybenzenesulfonamide
CID 56728698
5-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-methoxybenzamide
CID 56728485
methyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate
CID 56728594
5-chloro-2-methoxy-N-(3-methyl-1-phenylbutyl)benzenesulfonamide
CID 133160729
ethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate
CID 56728596
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28542324
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide
CID 56728576
(2R)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-cyclopentyl-3-phenylpropanamide
CID 28542390
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide
CID 5214902
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 28542438

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-methoxybenzenesulfonamide (CID 56728526) is 5-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-methoxybenzenesulfonamide is COc1ccc(Cl)cc1S(=O)(=O)NC(Cc1ccccc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 5-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-methoxybenzenesulfonamide?
The InChIKey is VVZUITHVPHXBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO5S/c1-29-22-11-9-19(25)16-24(22)32(27,28)26-20(14-17-6-3-2-4-7-17)18-8-10-21-23(15-18)31-13-5-12-30-21/h2-4,6-11,15-16,20,26H,5,12-14H2,1H3.
What are the key properties of 5-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-methoxybenzenesulfonamide?
5-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-methoxybenzenesulfonamide has a molecular weight of 473.98 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 56728526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).