4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide

C24H33N3O7S2 — CID 100749308

IUPAC4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C24H33N3O7S2/c1-18-14-19(2)16-20(15-18)27(35(4,29)30)9-5-6-24(28)25-22-17-21(7-8-23(22)33-3)36(31,32)26-10-12-34-13-11-26/h7-8,14-17H,5-6,9-13H2,1-4H3,(H,25,28)
InChIKeyUSHDBVKDNAKIBW-UHFFFAOYSA-N
MW539.68 g/mol
LogP2.52
Rot. Bonds10

About 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide (PubChem CID 100749308) has the molecular formula C24H33N3O7S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide
PubChem CID100749308
Molecular FormulaC24H33N3O7S2
Molecular Weight539.68 g/mol
Exact Mass539.18
IUPAC Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C24H33N3O7S2/c1-18-14-19(2)16-20(15-18)27(35(4,29)30)9-5-6-24(28)25-22-17-21(7-8-23(22)33-3)36(31,32)26-10-12-34-13-11-26/h7-8,14-17H,5-6,9-13H2,1-4H3,(H,25,28)
InChIKeyUSHDBVKDNAKIBW-UHFFFAOYSA-N
XLogP2.52
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide
CID 100518218
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 30276982
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43892043
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43896030
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43893702
2-(3-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 30220054
4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 43885158
4-[[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
CID 43901012
4-(4-ethoxyphenoxy)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide
CID 4688141
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-methylsulfanylacetamide
CID 8746733
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-phenylpropanamide
CID 7733250
2-(2,4-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43898486

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide?
The IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide (CID 100749308) is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide?
The canonical SMILES for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide is COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide?
The InChIKey is USHDBVKDNAKIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O7S2/c1-18-14-19(2)16-20(15-18)27(35(4,29)30)9-5-6-24(28)25-22-17-21(7-8-23(22)33-3)36(31,32)26-10-12-34-13-11-26/h7-8,14-17H,5-6,9-13H2,1-4H3,(H,25,28).
What are the key properties of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide?
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide has a molecular weight of 539.68 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide is sourced from PubChem (CID 100749308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).