N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetamide

C20H21ClN2O7S — CID 4854315

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetamide
SMILESO=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21ClN2O7S/c21-16-10-15(31(25,26)23-5-7-27-8-6-23)2-4-17(16)28-12-20(24)22-11-14-1-3-18-19(9-14)30-13-29-18/h1-4,9-10H,5-8,11-13H2,(H,22,24)
InChIKeyIMNYQUKNDHSANH-UHFFFAOYSA-N
MW468.92 g/mol
LogP1.78
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetamide (PubChem CID 4854315) has the molecular formula C20H21ClN2O7S and a molecular weight of 468.92 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetamide
PubChem CID4854315
Molecular FormulaC20H21ClN2O7S
Molecular Weight468.92 g/mol
Exact Mass468.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetamide
SMILESO=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21ClN2O7S/c21-16-10-15(31(25,26)23-5-7-27-8-6-23)2-4-17(16)28-12-20(24)22-11-14-1-3-18-19(9-14)30-13-29-18/h1-4,9-10H,5-8,11-13H2,(H,22,24)
InChIKeyIMNYQUKNDHSANH-UHFFFAOYSA-N
XLogP1.78
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-{2-chloro-4-[(cyclohexylamino)sulfonyl]phenoxy}acetamide
CID 1254815
2-{2-chloro-4-[(cyclohexylamino)sulfonyl]phenoxy}-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2963999
2-{2-chloro-4-[(isopropylamino)sulfonyl]phenoxy}-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2968274
4-{2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-oxoethoxy}-N-butylbenzenesulfonamide
CID 2990019
N-(1,3-benzodioxol-5-ylmethyl)-2-{4-[(sec-butylamino)sulfonyl]phenoxy}acetamide
CID 2955392
2-{4-[(Benzo[1,3]dioxol-5-ylmethyl)-sulfamoyl]-phenoxy}-N-isopropyl-propionamide
CID 6493039
N-Benzo[1,3]dioxol-5-ylmethyl-2-(4-propylsulfamoyl-phenoxy)-acetamide
CID 647724
N-(1,3-benzodioxol-5-ylmethyl)-2-{2-chloro-4-[(isopropylamino)sulfonyl]phenoxy}acetamide
CID 1265764
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-chloro-4-(1-pyrrolidinylsulfonyl)phenoxy]acetamide
CID 2236092
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-propylbenzenesulfonamide
CID 2954536
2-{2-chloro-4-[(isobutylamino)sulfonyl]phenoxy}-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2955745
2-[4-(benzylsulfamoyl)-2-chlorophenoxy]-N-(oxolan-2-ylmethyl)acetamide
CID 2957765

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetamide (CID 4854315) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetamide is O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetamide?
The InChIKey is IMNYQUKNDHSANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O7S/c21-16-10-15(31(25,26)23-5-7-27-8-6-23)2-4-17(16)28-12-20(24)22-11-14-1-3-18-19(9-14)30-13-29-18/h1-4,9-10H,5-8,11-13H2,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetamide has a molecular weight of 468.92 g/mol, XLogP of 1.78, 7 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)-2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetamide is sourced from PubChem (CID 4854315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).