N-ethyl-N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C22H26N2O6S — CID 20944918

IUPACN-ethyl-N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc2c(c1)OCC(C(=O)N1CCCC1)O2
InChIInChI=1S/C22H26N2O6S/c1-3-24(16-6-8-17(28-2)9-7-16)31(26,27)18-10-11-19-20(14-18)29-15-21(30-19)22(25)23-12-4-5-13-23/h6-11,14,21H,3-5,12-13,15H2,1-2H3
InChIKeyCPLDBFKMACLWME-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.67
Rot. Bonds6

About N-ethyl-N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-ethyl-N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 20944918) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-ethyl-N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-ethyl-N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID20944918
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC NameN-ethyl-N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc2c(c1)OCC(C(=O)N1CCCC1)O2
InChIInChI=1S/C22H26N2O6S/c1-3-24(16-6-8-17(28-2)9-7-16)31(26,27)18-10-11-19-20(14-18)29-15-21(30-19)22(25)23-12-4-5-13-23/h6-11,14,21H,3-5,12-13,15H2,1-2H3
InChIKeyCPLDBFKMACLWME-UHFFFAOYSA-N
XLogP2.67
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944911
N-(furan-2-ylmethyl)-N-methyl-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944963
N-(4-ethylphenyl)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944928
ethyl 1-[[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonyl]piperidine-4-carboxylate
CID 20944929
(2S)-2-(piperidine-1-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 92707889
N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methoxybenzenesulfonamide
CID 3670395
N-(4-methoxyphenyl)-3,4-dimethyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 18108554
N-(4-ethylphenyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944984
N-(4-ethoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260329
(2S)-N-[(3-methylphenyl)methyl]-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 92707893
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3147861
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-ethyl-N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 20944918) is N-ethyl-N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-ethyl-N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-ethyl-N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc2c(c1)OCC(C(=O)N1CCCC1)O2.
What is the InChIKey of N-ethyl-N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is CPLDBFKMACLWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-3-24(16-6-8-17(28-2)9-7-16)31(26,27)18-10-11-19-20(14-18)29-15-21(30-19)22(25)23-12-4-5-13-23/h6-11,14,21H,3-5,12-13,15H2,1-2H3.
What are the key properties of N-ethyl-N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-ethyl-N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 446.53 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 20944918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).