3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide

C22H35N3O3S — CID 5137889

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide
SMILESCCN(CC)CCCNC(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H35N3O3S/c1-3-24(4-2)17-9-16-23-22(26)15-12-20-10-13-21(14-11-20)29(27,28)25-18-7-5-6-8-19-25/h10-15H,3-9,16-19H2,1-2H3,(H,23,26)
InChIKeyDDUCWAIUYBQSAX-UHFFFAOYSA-N
MW421.61 g/mol
LogP3.11
Rot. Bonds10

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide (PubChem CID 5137889) has the molecular formula C22H35N3O3S and a molecular weight of 421.61 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide
PubChem CID5137889
Molecular FormulaC22H35N3O3S
Molecular Weight421.61 g/mol
Exact Mass421.24
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide
SMILESCCN(CC)CCCNC(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H35N3O3S/c1-3-24(4-2)17-9-16-23-22(26)15-12-20-10-13-21(14-11-20)29(27,28)25-18-7-5-6-8-19-25/h10-15H,3-9,16-19H2,1-2H3,(H,23,26)
InChIKeyDDUCWAIUYBQSAX-UHFFFAOYSA-N
XLogP3.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 76859723
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide
CID 35742010
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783033
N-butyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 78780527
(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 108759473
N-[3-(diethylamino)propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 2329054
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide
CID 55864308
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide
CID 55397769
(E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 108759256
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9479737
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 46798350
N-(3-methylbutyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 78288601

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide (CID 5137889) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide is CCN(CC)CCCNC(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide?
The InChIKey is DDUCWAIUYBQSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3S/c1-3-24(4-2)17-9-16-23-22(26)15-12-20-10-13-21(14-11-20)29(27,28)25-18-7-5-6-8-19-25/h10-15H,3-9,16-19H2,1-2H3,(H,23,26).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide has a molecular weight of 421.61 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide is sourced from PubChem (CID 5137889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).