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

C21H25N3O3S — CID 46798350

IUPAC(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccccn1
InChIInChI=1S/C21H25N3O3S/c25-21(23-17-19-7-3-4-14-22-19)13-10-18-8-11-20(12-9-18)28(26,27)24-15-5-1-2-6-16-24/h3-4,7-14H,1-2,5-6,15-17H2,(H,23,25)/b13-10+
InChIKeyUORHYUIPEVFUPS-JLHYYAGUSA-N
MW399.52 g/mol
LogP2.98
Rot. Bonds6

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

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 46798350) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID46798350
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccccn1
InChIInChI=1S/C21H25N3O3S/c25-21(23-17-19-7-3-4-14-22-19)13-10-18-8-11-20(12-9-18)28(26,27)24-15-5-1-2-6-16-24/h3-4,7-14H,1-2,5-6,15-17H2,(H,23,25)/b13-10+
InChIKeyUORHYUIPEVFUPS-JLHYYAGUSA-N
XLogP2.98
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
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-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 26591216
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783033
(E)-3-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 886894
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide
CID 35742010
(E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 108759256
3-(4-tert-butylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 2929509
N-(pyridin-2-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8880625
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
N'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide
CID 6071604
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 76859723
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9479737
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 46798350) is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccccn1.
What is the InChIKey of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is UORHYUIPEVFUPS-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H25N3O3S/c25-21(23-17-19-7-3-4-14-22-19)13-10-18-8-11-20(12-9-18)28(26,27)24-15-5-1-2-6-16-24/h3-4,7-14H,1-2,5-6,15-17H2,(H,23,25)/b13-10+.
What are the key properties of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 399.52 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 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-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 46798350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).