3-(3-acetamido-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide

C17H27N3O4S — CID 113145483

IUPAC3-(3-acetamido-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
SMILESCC(=O)Nc1cccc(N(CCC(=O)NCCC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C17H27N3O4S/c1-13(2)8-10-18-17(22)9-11-20(25(4,23)24)16-7-5-6-15(12-16)19-14(3)21/h5-7,12-13H,8-11H2,1-4H3,(H,18,22)(H,19,21)
InChIKeyWZTRLCLIPLQZFP-UHFFFAOYSA-N
MW369.49 g/mol
LogP1.96
Rot. Bonds9

About 3-(3-acetamido-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide

3-(3-acetamido-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide (PubChem CID 113145483) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-(3-acetamido-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name3-(3-acetamido-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
PubChem CID113145483
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name3-(3-acetamido-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
SMILESCC(=O)Nc1cccc(N(CCC(=O)NCCC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C17H27N3O4S/c1-13(2)8-10-18-17(22)9-11-20(25(4,23)24)16-7-5-6-15(12-16)19-14(3)21/h5-7,12-13H,8-11H2,1-4H3,(H,18,22)(H,19,21)
InChIKeyWZTRLCLIPLQZFP-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
3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
CID 113142277
N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 9172781
N-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide
CID 113071074
N-(3-methylbutyl)-3-[N-methylsulfonyl-2,6-di(propan-2-yl)anilino]propanamide
CID 113146233
N-(3-methylbutyl)-3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]propanamide
CID 113145290
N-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]-2-thiophen-2-ylacetamide
CID 113071084
3-(2-methoxy-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
CID 113144502
3-(2,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
CID 113142057
3-(3-bromo-N-methylsulfonylanilino)-N-propylpropanamide
CID 113146042
2-(3-methoxy-N-methylsulfonylanilino)-N-(3-methylbutyl)acetamide
CID 113155171
3-(2,4-dichloro-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
CID 113146504

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetamido-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide?
The IUPAC name of 3-(3-acetamido-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide (CID 113145483) is 3-(3-acetamido-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 3-(3-acetamido-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide?
The canonical SMILES for 3-(3-acetamido-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide is CC(=O)Nc1cccc(N(CCC(=O)NCCC(C)C)S(C)(=O)=O)c1.
What is the InChIKey of 3-(3-acetamido-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide?
The InChIKey is WZTRLCLIPLQZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-13(2)8-10-18-17(22)9-11-20(25(4,23)24)16-7-5-6-15(12-16)19-14(3)21/h5-7,12-13H,8-11H2,1-4H3,(H,18,22)(H,19,21).
What are the key properties of 3-(3-acetamido-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide?
3-(3-acetamido-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide 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 3-(3-acetamido-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 113145483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).