N-[(3,4-dimethoxyphenyl)methyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide

C22H29N3O8S2 — CID 30273865

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
SMILESCOc1ccc(CNC(=O)CN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C22H29N3O8S2/c1-31-20-9-4-17(14-21(20)32-2)15-23-22(26)16-25(34(3,27)28)18-5-7-19(8-6-18)35(29,30)24-10-12-33-13-11-24/h4-9,14H,10-13,15-16H2,1-3H3,(H,23,26)
InChIKeyCHEYCWRXKZZXAC-UHFFFAOYSA-N
MW527.62 g/mol
LogP0.81
Rot. Bonds10

About N-[(3,4-dimethoxyphenyl)methyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide (PubChem CID 30273865) has the molecular formula C22H29N3O8S2 and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
PubChem CID30273865
Molecular FormulaC22H29N3O8S2
Molecular Weight527.62 g/mol
Exact Mass527.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
SMILESCOc1ccc(CNC(=O)CN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C22H29N3O8S2/c1-31-20-9-4-17(14-21(20)32-2)15-23-22(26)16-25(34(3,27)28)18-5-7-19(8-6-18)35(29,30)24-10-12-33-13-11-24/h4-9,14H,10-13,15-16H2,1-3H3,(H,23,26)
InChIKeyCHEYCWRXKZZXAC-UHFFFAOYSA-N
XLogP0.81
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
CID 43900449
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 43908101
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55867417
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 51342942
N-[3-(2-methoxyphenyl)propyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
CID 30277449
2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 43874436
4-[[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
CID 43901012
N-(3-methylbutyl)-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
CID 30269941
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2478492
2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)-N-(3-phenylpropyl)acetamide
CID 30271532
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43896030
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108896765

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide (CID 30273865) is N-[(3,4-dimethoxyphenyl)methyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide is COc1ccc(CNC(=O)CN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide?
The InChIKey is CHEYCWRXKZZXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O8S2/c1-31-20-9-4-17(14-21(20)32-2)15-23-22(26)16-25(34(3,27)28)18-5-7-19(8-6-18)35(29,30)24-10-12-33-13-11-24/h4-9,14H,10-13,15-16H2,1-3H3,(H,23,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide has a molecular weight of 527.62 g/mol, XLogP of 0.81, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide is sourced from PubChem (CID 30273865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).