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

C17H24N2O4S — CID 78783033

IUPAC(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCCO
InChIInChI=1S/C17H24N2O4S/c20-14-11-18-17(21)10-7-15-5-8-16(9-6-15)24(22,23)19-12-3-1-2-4-13-19/h5-10,20H,1-4,11-14H2,(H,18,21)/b10-7+
InChIKeyQVKMARGYBDTERC-JXMROGBWSA-N
MW352.46 g/mol
LogP1.37
Rot. Bonds6

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

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide (PubChem CID 78783033) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
PubChem CID78783033
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCCO
InChIInChI=1S/C17H24N2O4S/c20-14-11-18-17(21)10-7-15-5-8-16(9-6-15)24(22,23)19-12-3-1-2-4-13-19/h5-10,20H,1-4,11-14H2,(H,18,21)/b10-7+
InChIKeyQVKMARGYBDTERC-JXMROGBWSA-N
XLogP1.37
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide
CID 35742010
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 76859723
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(diethylamino)propyl]prop-2-enamide
CID 5137889
(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-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 46798350
(E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 108759256
N-butyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 78780527
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
3-(4-hydroxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 146421331
N'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide
CID 6071604
N-(3-methylbutyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 78288601

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide (CID 78783033) is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide is O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCCO.
What is the InChIKey of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide?
The InChIKey is QVKMARGYBDTERC-JXMROGBWSA-N. The full InChI is InChI=1S/C17H24N2O4S/c20-14-11-18-17(21)10-7-15-5-8-16(9-6-15)24(22,23)19-12-3-1-2-4-13-19/h5-10,20H,1-4,11-14H2,(H,18,21)/b10-7+.
What are the key properties of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide?
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide has a molecular weight of 352.46 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 78783033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).