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N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide

C23H31N3O8S2 — CID 43900449

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C23H31N3O8S2/c1-17(18-5-10-21(32-2)22(15-18)33-3)24-23(27)16-26(35(4,28)29)19-6-8-20(9-7-19)36(30,31)25-11-13-34-14-12-25/h5-10,15,17H,11-14,16H2,1-4H3,(H,24,27)
InChIKeyIPQXCDNTYVZWLD-UHFFFAOYSA-N
MW541.65 g/mol
LogP1.37
Rot. Bonds10

About N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide (PubChem CID 43900449) has the molecular formula C23H31N3O8S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
PubChem CID43900449
Molecular FormulaC23H31N3O8S2
Molecular Weight541.65 g/mol
Exact Mass541.16
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C23H31N3O8S2/c1-17(18-5-10-21(32-2)22(15-18)33-3)24-23(27)16-26(35(4,28)29)19-6-8-20(9-7-19)36(30,31)25-11-13-34-14-12-25/h5-10,15,17H,11-14,16H2,1-4H3,(H,24,27)
InChIKeyIPQXCDNTYVZWLD-UHFFFAOYSA-N
XLogP1.37
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide (CID 43900449) is N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide is COc1ccc(C(C)NC(=O)CN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide?
The InChIKey is IPQXCDNTYVZWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O8S2/c1-17(18-5-10-21(32-2)22(15-18)33-3)24-23(27)16-26(35(4,28)29)19-6-8-20(9-7-19)36(30,31)25-11-13-34-14-12-25/h5-10,15,17H,11-14,16H2,1-4H3,(H,24,27).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide has a molecular weight of 541.65 g/mol, XLogP of 1.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide is sourced from PubChem (CID 43900449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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