N-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide

C17H27N3O4S — CID 113071074

IUPACN-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NCCN(c1cccc(NC(C)=O)c1)S(C)(=O)=O
InChIInChI=1S/C17H27N3O4S/c1-5-14(6-2)17(22)18-10-11-20(25(4,23)24)16-9-7-8-15(12-16)19-13(3)21/h7-9,12,14H,5-6,10-11H2,1-4H3,(H,18,22)(H,19,21)
InChIKeyWTUXPMZNFHQWSS-UHFFFAOYSA-N
MW369.49 g/mol
LogP1.96
Rot. Bonds9

About N-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide

N-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide (PubChem CID 113071074) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide
PubChem CID113071074
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC NameN-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NCCN(c1cccc(NC(C)=O)c1)S(C)(=O)=O
InChIInChI=1S/C17H27N3O4S/c1-5-14(6-2)17(22)18-10-11-20(25(4,23)24)16-9-7-8-15(12-16)19-13(3)21/h7-9,12,14H,5-6,10-11H2,1-4H3,(H,18,22)(H,19,21)
InChIKeyWTUXPMZNFHQWSS-UHFFFAOYSA-N
XLogP1.96
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]butanamide
CID 113071066
N-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]-2-thiophen-2-ylacetamide
CID 113071084
3-(3-acetamido-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
CID 113145483
N-[2-(4-bromo-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide
CID 113070321
N-[2-(2,6-dimethyl-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide
CID 113069035
2-ethyl-N-[2-(2-ethyl-N-methylsulfonylanilino)ethyl]butanamide
CID 113069165
2-methyl-N-[2-(3-methyl-N-methylsulfonylanilino)ethyl]propanamide
CID 113068604
N-[2-(2-bromo-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide
CID 113071547
N-[2-(2-ethoxy-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide
CID 113070548
2-ethyl-N-[2-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)ethyl]butanamide
CID 113069547
1-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3-phenylurea
CID 113069900
1-[2-(N-methylsulfonylanilino)ethyl]-3-phenylurea
CID 113068475

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide?
The IUPAC name of N-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide (CID 113071074) is N-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide.
What is the SMILES notation for N-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide?
The canonical SMILES for N-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide is CCC(CC)C(=O)NCCN(c1cccc(NC(C)=O)c1)S(C)(=O)=O.
What is the InChIKey of N-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide?
The InChIKey is WTUXPMZNFHQWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-5-14(6-2)17(22)18-10-11-20(25(4,23)24)16-9-7-8-15(12-16)19-13(3)21/h7-9,12,14H,5-6,10-11H2,1-4H3,(H,18,22)(H,19,21).
What are the key properties of N-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide?
N-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide has a molecular weight of 369.49 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide is sourced from PubChem (CID 113071074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).