5-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-2-chlorobenzenesulfonamide

C20H20Cl2N2O6S — CID 3528098

IUPAC5-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-2-chlorobenzenesulfonamide
SMILESCC(=O)c1cc(Cl)ccc1OCC1CN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CCO1
InChIInChI=1S/C20H20Cl2N2O6S/c1-12(25)16-9-14(21)3-5-18(16)30-11-15-10-24(6-7-29-15)20(26)13-2-4-17(22)19(8-13)31(23,27)28/h2-5,8-9,15H,6-7,10-11H2,1H3,(H2,23,27,28)
InChIKeyVRIISPKNQVQZTA-UHFFFAOYSA-N
MW487.36 g/mol
LogP2.76
Rot. Bonds6

About 5-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-2-chlorobenzenesulfonamide

5-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-2-chlorobenzenesulfonamide (PubChem CID 3528098) has the molecular formula C20H20Cl2N2O6S and a molecular weight of 487.36 g/mol. Its IUPAC name is 5-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound Name5-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-2-chlorobenzenesulfonamide
PubChem CID3528098
Molecular FormulaC20H20Cl2N2O6S
Molecular Weight487.36 g/mol
Exact Mass486.04
IUPAC Name5-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-2-chlorobenzenesulfonamide
SMILESCC(=O)c1cc(Cl)ccc1OCC1CN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CCO1
InChIInChI=1S/C20H20Cl2N2O6S/c1-12(25)16-9-14(21)3-5-18(16)30-11-15-10-24(6-7-29-15)20(26)13-2-4-17(22)19(8-13)31(23,27)28/h2-5,8-9,15H,6-7,10-11H2,1H3,(H2,23,27,28)
InChIKeyVRIISPKNQVQZTA-UHFFFAOYSA-N
XLogP2.76
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-chloro-2-[(4-methylmorpholin-2-yl)methoxy]phenyl]ethanone
CID 79171911
3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 3857598
1-[5-chloro-2-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone
CID 3355202
(4-chlorophenyl)-[2-[(2,4-difluorophenoxy)methyl]morpholin-4-yl]methanone
CID 46059327
N-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide
CID 3846118
1-[2-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
CID 3865987
4-[2-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
CID 74228135
[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-(2,5-dichlorophenyl)methanone
CID 3737698
[2-(chloromethyl)morpholin-4-yl]-(2,5-dichlorophenyl)methanone
CID 81210817
methyl 2-[4-(3-bromo-4-chlorobenzoyl)morpholin-2-yl]acetate
CID 103842120
1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone
CID 3311022
2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide
CID 3678645

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-2-chlorobenzenesulfonamide?
The IUPAC name of 5-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-2-chlorobenzenesulfonamide (CID 3528098) is 5-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for 5-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for 5-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-2-chlorobenzenesulfonamide is CC(=O)c1cc(Cl)ccc1OCC1CN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CCO1.
What is the InChIKey of 5-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-2-chlorobenzenesulfonamide?
The InChIKey is VRIISPKNQVQZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O6S/c1-12(25)16-9-14(21)3-5-18(16)30-11-15-10-24(6-7-29-15)20(26)13-2-4-17(22)19(8-13)31(23,27)28/h2-5,8-9,15H,6-7,10-11H2,1H3,(H2,23,27,28).
What are the key properties of 5-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-2-chlorobenzenesulfonamide?
5-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-2-chlorobenzenesulfonamide has a molecular weight of 487.36 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 3528098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).