N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C19H20ClNO6S — CID 91647413

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H20ClNO6S/c20-15-9-13(10-18-19(15)27-8-2-7-26-18)12-21-28(22,23)14-3-4-16-17(11-14)25-6-1-5-24-16/h3-4,9-11,21H,1-2,5-8,12H2
InChIKeyRHQPURHIBOYUAB-UHFFFAOYSA-N
MW425.89 g/mol
LogP3.14
Rot. Bonds4

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 91647413) has the molecular formula C19H20ClNO6S and a molecular weight of 425.89 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID91647413
Molecular FormulaC19H20ClNO6S
Molecular Weight425.89 g/mol
Exact Mass425.07
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H20ClNO6S/c20-15-9-13(10-18-19(15)27-8-2-7-26-18)12-21-28(22,23)14-3-4-16-17(11-14)25-6-1-5-24-16/h3-4,9-11,21H,1-2,5-8,12H2
InChIKeyRHQPURHIBOYUAB-UHFFFAOYSA-N
XLogP3.14
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide with MolForge

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Related Compounds

4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 26943535
N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583
N-[(6-methoxynaphthalen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 46696307
N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 9302037
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31113519
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119960215
N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 35603405
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9191342
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 811934
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,3-benzodioxole-5-sulfonamide
CID 110787123
3,4-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 43008790

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 91647413) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=S(=O)(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is RHQPURHIBOYUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO6S/c20-15-9-13(10-18-19(15)27-8-2-7-26-18)12-21-28(22,23)14-3-4-16-17(11-14)25-6-1-5-24-16/h3-4,9-11,21H,1-2,5-8,12H2.
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 425.89 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 91647413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).