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

C22H20ClNO5S — CID 19260186

IUPACN-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCOc1ccc(N(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H20ClNO5S/c1-27-19-7-5-18(6-8-19)24(15-16-3-2-4-17(23)13-16)30(25,26)20-9-10-21-22(14-20)29-12-11-28-21/h2-10,13-14H,11-12,15H2,1H3
InChIKeyTUQRRLDURZFJOU-UHFFFAOYSA-N
MW445.92 g/mol
LogP4.52
Rot. Bonds6

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

N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 19260186) has the molecular formula C22H20ClNO5S and a molecular weight of 445.92 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID19260186
Molecular FormulaC22H20ClNO5S
Molecular Weight445.92 g/mol
Exact Mass445.08
IUPAC NameN-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCOc1ccc(N(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H20ClNO5S/c1-27-19-7-5-18(6-8-19)24(15-16-3-2-4-17(23)13-16)30(25,26)20-9-10-21-22(14-20)29-12-11-28-21/h2-10,13-14H,11-12,15H2,1H3
InChIKeyTUQRRLDURZFJOU-UHFFFAOYSA-N
XLogP4.52
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-chlorophenyl)methyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260215
N-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260233
3-chloro-N-[(3-chlorophenyl)methyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 46022998
N-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260229
N-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260192
N-[(3-chlorophenyl)methyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260167
N-(1,3-benzodioxol-5-yl)-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46022171
4-chloro-N-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46021814
N-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzenesulfonamide
CID 46021917
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 18190644
2-[3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)anilino]-N,N-dimethylacetamide
CID 19260298
(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

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 19260186) is N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is COc1ccc(N(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is TUQRRLDURZFJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5S/c1-27-19-7-5-18(6-8-19)24(15-16-3-2-4-17(23)13-16)30(25,26)20-9-10-21-22(14-20)29-12-11-28-21/h2-10,13-14H,11-12,15H2,1H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 445.92 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 19260186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).