N-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-ylsulfonylbenzenesulfonamide

C18H20N2O7S2 — CID 656285

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-ylsulfonylbenzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H20N2O7S2/c21-28(22,19-12-14-4-5-17-18(10-14)27-13-26-17)15-2-1-3-16(11-15)29(23,24)20-6-8-25-9-7-20/h1-5,10-11,19H,6-9,12-13H2
InChIKeyGDDJFEKIZPYLCR-UHFFFAOYSA-N
MW440.50 g/mol
LogP0.91
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-ylsulfonylbenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-ylsulfonylbenzenesulfonamide (PubChem CID 656285) has the molecular formula C18H20N2O7S2 and a molecular weight of 440.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-ylsulfonylbenzenesulfonamide
PubChem CID656285
Molecular FormulaC18H20N2O7S2
Molecular Weight440.50 g/mol
Exact Mass440.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-ylsulfonylbenzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H20N2O7S2/c21-28(22,19-12-14-4-5-17-18(10-14)27-13-26-17)15-2-1-3-16(11-15)29(23,24)20-6-8-25-9-7-20/h1-5,10-11,19H,6-9,12-13H2
InChIKeyGDDJFEKIZPYLCR-UHFFFAOYSA-N
XLogP0.91
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-Benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide
CID 591049
N-(1,3-benzodioxol-5-ylmethyl)-3-fluorobenzenesulfonamide
CID 852223
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-Benzo[1,3]dioxol-5-ylmethyl-2,4,6-trimethyl-benzenesulfonamide
CID 784805
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide
CID 794476
N-(1,3-benzodioxol-5-ylmethyl)-4-isopropylbenzenesulfonamide
CID 802230
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzenesulfonamide
CID 844110
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide
CID 892399
1-(1,3-Benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 663034
N-(2-{4-[(1,3-benzodioxol-5-ylmethyl)sulfamoyl]phenyl}ethyl)acetamide
CID 1075604
N-(3,4-dimethoxybenzyl)-4-methoxy-N-[3-(morpholin-4-yl)propyl]benzenesulfonamide
CID 665446
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-methylbenzenesulfonamide
CID 778415

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-ylsulfonylbenzenesulfonamide (CID 656285) is N-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-ylsulfonylbenzenesulfonamide is O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-ylsulfonylbenzenesulfonamide?
The InChIKey is GDDJFEKIZPYLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7S2/c21-28(22,19-12-14-4-5-17-18(10-14)27-13-26-17)15-2-1-3-16(11-15)29(23,24)20-6-8-25-9-7-20/h1-5,10-11,19H,6-9,12-13H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-ylsulfonylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-ylsulfonylbenzenesulfonamide has a molecular weight of 440.50 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 656285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).