N-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C21H17Cl2NO4S — CID 19260233

IUPACN-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N(Cc1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C21H17Cl2NO4S/c22-16-4-1-3-15(11-16)14-24(18-6-2-5-17(23)12-18)29(25,26)19-7-8-20-21(13-19)28-10-9-27-20/h1-8,11-13H,9-10,14H2
InChIKeyFTQBVVLQCBHPGF-UHFFFAOYSA-N
MW450.34 g/mol
LogP5.16
Rot. Bonds5

About N-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 19260233) has the molecular formula C21H17Cl2NO4S and a molecular weight of 450.34 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID19260233
Molecular FormulaC21H17Cl2NO4S
Molecular Weight450.34 g/mol
Exact Mass449.03
IUPAC NameN-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N(Cc1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C21H17Cl2NO4S/c22-16-4-1-3-15(11-16)14-24(18-6-2-5-17(23)12-18)29(25,26)19-7-8-20-21(13-19)28-10-9-27-20/h1-8,11-13H,9-10,14H2
InChIKeyFTQBVVLQCBHPGF-UHFFFAOYSA-N
XLogP5.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.34
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260229
N-[(3-chlorophenyl)methyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260215
N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260186
2-[3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)anilino]-N,N-dimethylacetamide
CID 19260298
N-[(3-chlorophenyl)methyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260167
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 18190644
N-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260192
(2R)-2-[(3-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100716296
N-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-3-nitrobenzenesulfonamide
CID 46022380
N-(1,3-benzodioxol-5-yl)-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46022171
N-[(3-chlorophenyl)methyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide
CID 3887779
N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110360457

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 19260233) is N-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(c1ccc2c(c1)OCCO2)N(Cc1cccc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is FTQBVVLQCBHPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO4S/c22-16-4-1-3-15(11-16)14-24(18-6-2-5-17(23)12-18)29(25,26)19-7-8-20-21(13-19)28-10-9-27-20/h1-8,11-13H,9-10,14H2.
What are the key properties of N-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 450.34 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 19260233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).