3-(4-acetamido-N-methylsulfonylanilino)-N-pentylpropanamide

C17H27N3O4S — CID 113145529

IUPAC3-(4-acetamido-N-methylsulfonylanilino)-N-pentylpropanamide
SMILESCCCCCNC(=O)CCN(c1ccc(NC(C)=O)cc1)S(C)(=O)=O
InChIInChI=1S/C17H27N3O4S/c1-4-5-6-12-18-17(22)11-13-20(25(3,23)24)16-9-7-15(8-10-16)19-14(2)21/h7-10H,4-6,11-13H2,1-3H3,(H,18,22)(H,19,21)
InChIKeyPKLNDJSJNOSAQQ-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.11
Rot. Bonds10

About 3-(4-acetamido-N-methylsulfonylanilino)-N-pentylpropanamide

3-(4-acetamido-N-methylsulfonylanilino)-N-pentylpropanamide (PubChem CID 113145529) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-(4-acetamido-N-methylsulfonylanilino)-N-pentylpropanamide.

Molecular Properties

Compound Name3-(4-acetamido-N-methylsulfonylanilino)-N-pentylpropanamide
PubChem CID113145529
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name3-(4-acetamido-N-methylsulfonylanilino)-N-pentylpropanamide
SMILESCCCCCNC(=O)CCN(c1ccc(NC(C)=O)cc1)S(C)(=O)=O
InChIInChI=1S/C17H27N3O4S/c1-4-5-6-12-18-17(22)11-13-20(25(3,23)24)16-9-7-15(8-10-16)19-14(2)21/h7-10H,4-6,11-13H2,1-3H3,(H,18,22)(H,19,21)
InChIKeyPKLNDJSJNOSAQQ-UHFFFAOYSA-N
XLogP2.11
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetyl-N-methylsulfonylanilino)-N-pentylpropanamide
CID 113145417
N-butyl-3-(4-methyl-N-methylsulfonylanilino)propanamide
CID 113141870
3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-pentylpropanamide
CID 113145291
N-butyl-3-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 113144672
N-(4-acetamidophenyl)-3-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 113143636
3-(4-ethyl-N-methylsulfonylanilino)-N-propylpropanamide
CID 113142775
3-(4-fluoro-N-methylsulfonylanilino)-N-propylpropanamide
CID 113143520
3-(2,6-dichloro-N-methylsulfonylanilino)-N-pentylpropanamide
CID 113146595
3-(2,4-dimethyl-N-methylsulfonylanilino)-N-pentylpropanamide
CID 113142058
N-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]butanamide
CID 113071066
4-(3-chloro-N-methylsulfonylanilino)-N-pentylbutanamide
CID 9173654
N-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]phenyl]acetamide
CID 113145517

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamido-N-methylsulfonylanilino)-N-pentylpropanamide?
The IUPAC name of 3-(4-acetamido-N-methylsulfonylanilino)-N-pentylpropanamide (CID 113145529) is 3-(4-acetamido-N-methylsulfonylanilino)-N-pentylpropanamide.
What is the SMILES notation for 3-(4-acetamido-N-methylsulfonylanilino)-N-pentylpropanamide?
The canonical SMILES for 3-(4-acetamido-N-methylsulfonylanilino)-N-pentylpropanamide is CCCCCNC(=O)CCN(c1ccc(NC(C)=O)cc1)S(C)(=O)=O.
What is the InChIKey of 3-(4-acetamido-N-methylsulfonylanilino)-N-pentylpropanamide?
The InChIKey is PKLNDJSJNOSAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-4-5-6-12-18-17(22)11-13-20(25(3,23)24)16-9-7-15(8-10-16)19-14(2)21/h7-10H,4-6,11-13H2,1-3H3,(H,18,22)(H,19,21).
What are the key properties of 3-(4-acetamido-N-methylsulfonylanilino)-N-pentylpropanamide?
3-(4-acetamido-N-methylsulfonylanilino)-N-pentylpropanamide has a molecular weight of 369.49 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamido-N-methylsulfonylanilino)-N-pentylpropanamide is sourced from PubChem (CID 113145529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).