N-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C52H50N2O8S4 — CID 158957574

IUPACN-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCCc1ccccc1C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccccc2s1.CCc1ccccc1C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccccc2s1
InChIInChI=1S/2C26H25NO4S2/c2*1-2-18-8-3-5-10-21(18)26(25-16-19-9-4-6-11-24(19)32-25)27-33(28,29)20-12-13-22-23(17-20)31-15-7-14-30-22/h2*3-6,8-13,16-17,26-27H,2,7,14-15H2,1H3
InChIKeyJMEVVKWFWLBEPC-UHFFFAOYSA-N
MW959.25 g/mol
LogP11.39
Rot. Bonds12

About N-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 158957574) has the molecular formula C52H50N2O8S4 and a molecular weight of 959.25 g/mol. Its IUPAC name is N-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID158957574
Molecular FormulaC52H50N2O8S4
Molecular Weight959.25 g/mol
Exact Mass958.25
IUPAC NameN-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCCc1ccccc1C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccccc2s1.CCc1ccccc1C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccccc2s1
InChIInChI=1S/2C26H25NO4S2/c2*1-2-18-8-3-5-10-21(18)26(25-16-19-9-4-6-11-24(19)32-25)27-33(28,29)20-12-13-22-23(17-20)31-15-7-14-30-22/h2*3-6,8-13,16-17,26-27H,2,7,14-15H2,1H3
InChIKeyJMEVVKWFWLBEPC-UHFFFAOYSA-N
XLogP11.39
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.25
LogP ≤ 511.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide with MolForge

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Related Compounds

N-[(S)-(2-methylsulfanylphenyl)-thieno[2,3-b]pyridin-2-ylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193243
N-[(S)-phenyl(thieno[3,2-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193255
N-[(S)-phenyl(thieno[2,3-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193241
N-[(R)-1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 70819306
N-[(S)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(R)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 160921799
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 86264022
N-[(S)-1-benzofuran-2-yl-(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 70818606
N-[(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 86720595
N-[(R)-(7-chlorothieno[2,3-c]pyridin-2-yl)-phenylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90195501
N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 46799948
N-[(R)-1-benzofuran-2-yl-(2-ethynylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 88996301
N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 42909960

Frequently Asked Questions

What is the IUPAC name of N-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 158957574) is N-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is CCc1ccccc1C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccccc2s1.CCc1ccccc1C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccccc2s1.
What is the InChIKey of N-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is JMEVVKWFWLBEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H25NO4S2/c2*1-2-18-8-3-5-10-21(18)26(25-16-19-9-4-6-11-24(19)32-25)27-33(28,29)20-12-13-22-23(17-20)31-15-7-14-30-22/h2*3-6,8-13,16-17,26-27H,2,7,14-15H2,1H3.
What are the key properties of N-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 959.25 g/mol, XLogP of 11.39, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 158957574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).