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

C20H21ClN2O6S — CID 20944979

IUPACN-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=C(C1COc2cc(S(=O)(=O)NCc3ccccc3Cl)ccc2O1)N1CCOCC1
InChIInChI=1S/C20H21ClN2O6S/c21-16-4-2-1-3-14(16)12-22-30(25,26)15-5-6-17-18(11-15)28-13-19(29-17)20(24)23-7-9-27-10-8-23/h1-6,11,19,22H,7-10,12-13H2
InChIKeyRESJUEWIRXGSHC-UHFFFAOYSA-N
MW452.92 g/mol
LogP1.82
Rot. Bonds5

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

N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 20944979) has the molecular formula C20H21ClN2O6S and a molecular weight of 452.92 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID20944979
Molecular FormulaC20H21ClN2O6S
Molecular Weight452.92 g/mol
Exact Mass452.08
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=C(C1COc2cc(S(=O)(=O)NCc3ccccc3Cl)ccc2O1)N1CCOCC1
InChIInChI=1S/C20H21ClN2O6S/c21-16-4-2-1-3-14(16)12-22-30(25,26)15-5-6-17-18(11-15)28-13-19(29-17)20(24)23-7-9-27-10-8-23/h1-6,11,19,22H,7-10,12-13H2
InChIKeyRESJUEWIRXGSHC-UHFFFAOYSA-N
XLogP1.82
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944993
(2S)-N-[(3-methylphenyl)methyl]-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 92707893
N-(4-ethylphenyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944984
N-[4-[[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonylamino]phenyl]acetamide
CID 46339453
(2S)-N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085134
N-(3-acetylphenyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20945001
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9368201
[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone
CID 20945012
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9190592
N-(4-ethylphenyl)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944928
[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone
CID 20944994
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51178741

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 20944979) is N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=C(C1COc2cc(S(=O)(=O)NCc3ccccc3Cl)ccc2O1)N1CCOCC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is RESJUEWIRXGSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6S/c21-16-4-2-1-3-14(16)12-22-30(25,26)15-5-6-17-18(11-15)28-13-19(29-17)20(24)23-7-9-27-10-8-23/h1-6,11,19,22H,7-10,12-13H2.
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 452.92 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 20944979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).