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

C22H20ClNO4S — CID 19260229

IUPACN-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1cccc(CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H20ClNO4S/c1-16-4-2-5-17(12-16)15-24(19-7-3-6-18(23)13-19)29(25,26)20-8-9-21-22(14-20)28-11-10-27-21/h2-9,12-14H,10-11,15H2,1H3
InChIKeyKPBVDFQSUIDXFC-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.82
Rot. Bonds5

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

N-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 19260229) has the molecular formula C22H20ClNO4S and a molecular weight of 429.93 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID19260229
Molecular FormulaC22H20ClNO4S
Molecular Weight429.93 g/mol
Exact Mass429.08
IUPAC NameN-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1cccc(CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H20ClNO4S/c1-16-4-2-5-17(12-16)15-24(19-7-3-6-18(23)13-19)29(25,26)20-8-9-21-22(14-20)28-11-10-27-21/h2-9,12-14H,10-11,15H2,1H3
InChIKeyKPBVDFQSUIDXFC-UHFFFAOYSA-N
XLogP4.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260233
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
N-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260192
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-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110360457
N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022749
N-[(3-chlorophenyl)methyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide
CID 3887779
(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-(1,3-benzodioxol-5-yl)-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46022171

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 19260229) is N-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1cccc(CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is KPBVDFQSUIDXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4S/c1-16-4-2-5-17(12-16)15-24(19-7-3-6-18(23)13-19)29(25,26)20-8-9-21-22(14-20)28-11-10-27-21/h2-9,12-14H,10-11,15H2,1H3.
What are the key properties of N-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 429.93 g/mol, XLogP of 4.82, 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-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 19260229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).