3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-N-prop-2-enylbenzamide

C23H26N4O3S — CID 55871159

IUPAC3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(S(=O)(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C23H26N4O3S/c1-2-11-25-23(28)21-5-3-6-22(16-21)31(29,30)27-13-4-12-26(14-15-27)18-20-9-7-19(17-24)8-10-20/h2-3,5-10,16H,1,4,11-15,18H2,(H,25,28)
InChIKeyJSELEUUDCQMAOD-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.37
Rot. Bonds7

About 3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-N-prop-2-enylbenzamide

3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-N-prop-2-enylbenzamide (PubChem CID 55871159) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-N-prop-2-enylbenzamide
PubChem CID55871159
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(S(=O)(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C23H26N4O3S/c1-2-11-25-23(28)21-5-3-6-22(16-21)31(29,30)27-13-4-12-26(14-15-27)18-20-9-7-19(17-24)8-10-20/h2-3,5-10,16H,1,4,11-15,18H2,(H,25,28)
InChIKeyJSELEUUDCQMAOD-UHFFFAOYSA-N
XLogP2.37
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
CID 109062420
3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 51121166
3-piperidin-1-ylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 26446820
4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
CID 109058451
3-morpholin-4-ylsulfonyl-N-prop-2-enylbenzamide
CID 2711286
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-prop-2-enylbenzamide
CID 43918537
3-(4-benzyl-3,3-dimethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
CID 86892603
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 16598180
N-prop-2-enyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
CID 55915923
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide
CID 43918535
3-cyano-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736275

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-N-prop-2-enylbenzamide?
The IUPAC name of 3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-N-prop-2-enylbenzamide (CID 55871159) is 3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-N-prop-2-enylbenzamide is C=CCNC(=O)c1cccc(S(=O)(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of 3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-N-prop-2-enylbenzamide?
The InChIKey is JSELEUUDCQMAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-2-11-25-23(28)21-5-3-6-22(16-21)31(29,30)27-13-4-12-26(14-15-27)18-20-9-7-19(17-24)8-10-20/h2-3,5-10,16H,1,4,11-15,18H2,(H,25,28).
What are the key properties of 3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-N-prop-2-enylbenzamide?
3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-N-prop-2-enylbenzamide has a molecular weight of 438.55 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 55871159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).