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

C23H31N3O6S2 — CID 43901680

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

IUPACN-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
SMILESCc1ccc(C(C)NC(=O)CN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C23H31N3O6S2/c1-17-5-6-20(15-18(17)2)19(3)24-23(27)16-26(33(4,28)29)21-7-9-22(10-8-21)34(30,31)25-11-13-32-14-12-25/h5-10,15,19H,11-14,16H2,1-4H3,(H,24,27)
InChIKeyOBLNZOBPTTWAEA-UHFFFAOYSA-N
MW509.65 g/mol
LogP1.97
Rot. Bonds8

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

N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide (PubChem CID 43901680) has the molecular formula C23H31N3O6S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
PubChem CID43901680
Molecular FormulaC23H31N3O6S2
Molecular Weight509.65 g/mol
Exact Mass509.17
IUPAC NameN-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
SMILESCc1ccc(C(C)NC(=O)CN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C23H31N3O6S2/c1-17-5-6-20(15-18(17)2)19(3)24-23(27)16-26(33(4,28)29)21-7-9-22(10-8-21)34(30,31)25-11-13-32-14-12-25/h5-10,15,19H,11-14,16H2,1-4H3,(H,24,27)
InChIKeyOBLNZOBPTTWAEA-UHFFFAOYSA-N
XLogP1.97
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide (CID 43901680) is N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide is Cc1ccc(C(C)NC(=O)CN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide?
The InChIKey is OBLNZOBPTTWAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S2/c1-17-5-6-20(15-18(17)2)19(3)24-23(27)16-26(33(4,28)29)21-7-9-22(10-8-21)34(30,31)25-11-13-32-14-12-25/h5-10,15,19H,11-14,16H2,1-4H3,(H,24,27).
What are the key properties of N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide?
N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide has a molecular weight of 509.65 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide is sourced from PubChem (CID 43901680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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