N-[4-(azepan-1-ylsulfonyl)phenyl]-2-but-3-enoxypropanamide

C19H28N2O4S — CID 47081584

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-but-3-enoxypropanamide
SMILESC=CCCOC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H28N2O4S/c1-3-4-15-25-16(2)19(22)20-17-9-11-18(12-10-17)26(23,24)21-13-7-5-6-8-14-21/h3,9-12,16H,1,4-8,13-15H2,2H3,(H,20,22)
InChIKeyMSKGDIFDWPJBNL-UHFFFAOYSA-N
MW380.51 g/mol
LogP3.17
Rot. Bonds8

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-but-3-enoxypropanamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-but-3-enoxypropanamide (PubChem CID 47081584) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-but-3-enoxypropanamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-but-3-enoxypropanamide
PubChem CID47081584
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-but-3-enoxypropanamide
SMILESC=CCCOC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H28N2O4S/c1-3-4-15-25-16(2)19(22)20-17-9-11-18(12-10-17)26(23,24)21-13-7-5-6-8-14-21/h3,9-12,16H,1,4-8,13-15H2,2H3,(H,20,22)
InChIKeyMSKGDIFDWPJBNL-UHFFFAOYSA-N
XLogP3.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxy-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2948246
(2R)-2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2113251
[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate
CID 7698869
(2R)-2-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2369628
2-(3,5-dimethylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 17106280
2-(4-chlorophenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 4943957
2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-N-phenylpropanamide
CID 90733388
(2R)-2-(2,6-dimethylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9297404
[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-ethoxyacetate
CID 8709363
(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide
CID 26075032
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide
CID 17046270
(2S)-2-(3,5-dimethoxyphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41156755

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-but-3-enoxypropanamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-but-3-enoxypropanamide (CID 47081584) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-but-3-enoxypropanamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-but-3-enoxypropanamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-but-3-enoxypropanamide is C=CCCOC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-but-3-enoxypropanamide?
The InChIKey is MSKGDIFDWPJBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-3-4-15-25-16(2)19(22)20-17-9-11-18(12-10-17)26(23,24)21-13-7-5-6-8-14-21/h3,9-12,16H,1,4-8,13-15H2,2H3,(H,20,22).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-but-3-enoxypropanamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-but-3-enoxypropanamide has a molecular weight of 380.51 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-but-3-enoxypropanamide is sourced from PubChem (CID 47081584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).