(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide

C24H30N4O4S — CID 43038050

IUPAC(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(N2CCOCC2)nc1
InChIInChI=1S/C24H30N4O4S/c29-24(26-21-8-11-23(25-19-21)27-15-17-32-18-16-27)12-7-20-5-9-22(10-6-20)33(30,31)28-13-3-1-2-4-14-28/h5-12,19H,1-4,13-18H2,(H,26,29)/b12-7+
InChIKeyPSMUJUYPLOJEBC-KPKJPENVSA-N
MW470.60 g/mol
LogP3.13
Rot. Bonds6

About (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide (PubChem CID 43038050) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide
PubChem CID43038050
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(N2CCOCC2)nc1
InChIInChI=1S/C24H30N4O4S/c29-24(26-21-8-11-23(25-19-21)27-15-17-32-18-16-27)12-7-20-5-9-22(10-6-20)33(30,31)28-13-3-1-2-4-14-28/h5-12,19H,1-4,13-18H2,(H,26,29)/b12-7+
InChIKeyPSMUJUYPLOJEBC-KPKJPENVSA-N
XLogP3.13
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71904513
(E)-N-(4-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2664919
(Z)-N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylprop-2-enamide
CID 2139660
3-(4-hydroxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 146421331
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
(E)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 1108163
N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 1108162
(E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 24652753
(E)-3-(4-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1363250
N-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide
CID 46450744
(E)-3-(3-methoxyphenyl)-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 28923789

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide (CID 43038050) is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide is O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(N2CCOCC2)nc1.
What is the InChIKey of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide?
The InChIKey is PSMUJUYPLOJEBC-KPKJPENVSA-N. The full InChI is InChI=1S/C24H30N4O4S/c29-24(26-21-8-11-23(25-19-21)27-15-17-32-18-16-27)12-7-20-5-9-22(10-6-20)33(30,31)28-13-3-1-2-4-14-28/h5-12,19H,1-4,13-18H2,(H,26,29)/b12-7+.
What are the key properties of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide?
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide has a molecular weight of 470.60 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 43038050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).