4-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide

C30H35N3O3S — CID 166646576

IUPAC4-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
SMILESC=Cc1ccc(CN2CCCN(c3ccc(C(=O)NCc4ccc(S(=O)(=O)CC)cc4)cc3)CC2)cc1
InChIInChI=1S/C30H35N3O3S/c1-3-24-6-8-26(9-7-24)23-32-18-5-19-33(21-20-32)28-14-12-27(13-15-28)30(34)31-22-25-10-16-29(17-11-25)37(35,36)4-2/h3,6-17H,1,4-5,18-23H2,2H3,(H,31,34)
InChIKeyWXFXMIRMAXZYEJ-UHFFFAOYSA-N
MW517.70 g/mol
LogP4.77
Rot. Bonds9

About 4-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide

4-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide (PubChem CID 166646576) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is 4-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
PubChem CID166646576
Molecular FormulaC30H35N3O3S
Molecular Weight517.70 g/mol
Exact Mass517.24
IUPAC Name4-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
SMILESC=Cc1ccc(CN2CCCN(c3ccc(C(=O)NCc4ccc(S(=O)(=O)CC)cc4)cc3)CC2)cc1
InChIInChI=1S/C30H35N3O3S/c1-3-24-6-8-26(9-7-24)23-32-18-5-19-33(21-20-32)28-14-12-27(13-15-28)30(34)31-22-25-10-16-29(17-11-25)37(35,36)4-2/h3,6-17H,1,4-5,18-23H2,2H3,(H,31,34)
InChIKeyWXFXMIRMAXZYEJ-UHFFFAOYSA-N
XLogP4.77
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.70
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 42858918
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CID 35620277
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 92682170
4-[4-[2-[2,6-dichloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]piperazin-1-yl]-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 44546675
N-ethyl-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzamide
CID 46043618
4-(methoxymethyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35613985
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 175133925
4-[(4-methylphenyl)sulfonylamino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767206
N-[[4-(hydroxymethyl)phenyl]methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 131952254
4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 55657177
4-chloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56685918

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide?
The IUPAC name of 4-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide (CID 166646576) is 4-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide?
The canonical SMILES for 4-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide is C=Cc1ccc(CN2CCCN(c3ccc(C(=O)NCc4ccc(S(=O)(=O)CC)cc4)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide?
The InChIKey is WXFXMIRMAXZYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3S/c1-3-24-6-8-26(9-7-24)23-32-18-5-19-33(21-20-32)28-14-12-27(13-15-28)30(34)31-22-25-10-16-29(17-11-25)37(35,36)4-2/h3,6-17H,1,4-5,18-23H2,2H3,(H,31,34).
What are the key properties of 4-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide?
4-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide has a molecular weight of 517.70 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide is sourced from PubChem (CID 166646576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).