(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide

C19H28N2O3S — CID 35742010

IUPAC(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide
SMILESCCCCNC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H28N2O3S/c1-2-3-14-20-19(22)13-10-17-8-11-18(12-9-17)25(23,24)21-15-6-4-5-7-16-21/h8-13H,2-7,14-16H2,1H3,(H,20,22)/b13-10+
InChIKeyINEOOMFWRVZXDI-JLHYYAGUSA-N
MW364.51 g/mol
LogP3.18
Rot. Bonds7

About (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide (PubChem CID 35742010) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide
PubChem CID35742010
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide
SMILESCCCCNC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H28N2O3S/c1-2-3-14-20-19(22)13-10-17-8-11-18(12-9-17)25(23,24)21-15-6-4-5-7-16-21/h8-13H,2-7,14-16H2,1H3,(H,20,22)/b13-10+
InChIKeyINEOOMFWRVZXDI-JLHYYAGUSA-N
XLogP3.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-butyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 78780527
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide
CID 5137889
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 76859723
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783033
(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 108759473
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-(pyridin-2-ylmethyl)prop-2-enamide
CID 46798350
4-(azepan-1-ylsulfonyl)-N-hexylbenzamide
CID 8886320
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide
CID 55864308
N-(3-methylbutyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 78288601
N-butyl-3-(4-hydroxyphenyl)prop-2-enamide
CID 56978455

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide?
The IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide (CID 35742010) is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide is CCCCNC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide?
The InChIKey is INEOOMFWRVZXDI-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-2-3-14-20-19(22)13-10-17-8-11-18(12-9-17)25(23,24)21-15-6-4-5-7-16-21/h8-13H,2-7,14-16H2,1H3,(H,20,22)/b13-10+.
What are the key properties of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide?
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide has a molecular weight of 364.51 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide is sourced from PubChem (CID 35742010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).