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

C20H31N3O3S — CID 76859723

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
SMILESCN(C)CCCNC(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H31N3O3S/c1-22(2)15-7-14-21-20(24)13-10-18-8-11-19(12-9-18)27(25,26)23-16-5-3-4-6-17-23/h8-13H,3-7,14-17H2,1-2H3,(H,21,24)
InChIKeyOLNLLFRKMJFBIX-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.33
Rot. Bonds8

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

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide (PubChem CID 76859723) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
PubChem CID76859723
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
SMILESCN(C)CCCNC(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H31N3O3S/c1-22(2)15-7-14-21-20(24)13-10-18-8-11-19(12-9-18)27(25,26)23-16-5-3-4-6-17-23/h8-13H,3-7,14-17H2,1-2H3,(H,21,24)
InChIKeyOLNLLFRKMJFBIX-UHFFFAOYSA-N
XLogP2.33
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.33
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-(diethylamino)propyl]prop-2-enamide
CID 5137889
(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
(E)-N-[3-(dimethylamino)propyl]-3-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 78874399
(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 108759473
N-butyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 78780527
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9479737
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
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
N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2873871

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide (CID 76859723) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide is CN(C)CCCNC(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide?
The InChIKey is OLNLLFRKMJFBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-22(2)15-7-14-21-20(24)13-10-18-8-11-19(12-9-18)27(25,26)23-16-5-3-4-6-17-23/h8-13H,3-7,14-17H2,1-2H3,(H,21,24).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide has a molecular weight of 393.55 g/mol, XLogP of 2.33, 8 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-(dimethylamino)propyl]prop-2-enamide is sourced from PubChem (CID 76859723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).