N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide

C23H26N4O3S — CID 37280085

IUPACN-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C23H26N4O3S/c1-31(29,30)25-22-10-7-19(8-11-22)9-12-23(28)27-14-2-13-26(15-16-27)18-21-5-3-20(17-24)4-6-21/h3-12,25H,2,13-16,18H2,1H3/b12-9+
InChIKeyIGJHVDDQILBAMF-FMIVXFBMSA-N
MW438.55 g/mol
LogP2.68
Rot. Bonds6

About N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide

N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide (PubChem CID 37280085) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
PubChem CID37280085
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C23H26N4O3S/c1-31(29,30)25-22-10-7-19(8-11-22)9-12-23(28)27-14-2-13-26(15-16-27)18-21-5-3-20(17-24)4-6-21/h3-12,25H,2,13-16,18H2,1H3/b12-9+
InChIKeyIGJHVDDQILBAMF-FMIVXFBMSA-N
XLogP2.68
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 55963245
4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277123
N-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
CID 31293430
4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile
CID 75127203
N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 18149857
4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279831
4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277949
N-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
CID 51650371
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 678137
N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 46557565
4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 8892929

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide (CID 37280085) is N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
The InChIKey is IGJHVDDQILBAMF-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-31(29,30)25-22-10-7-19(8-11-22)9-12-23(28)27-14-2-13-26(15-16-27)18-21-5-3-20(17-24)4-6-21/h3-12,25H,2,13-16,18H2,1H3/b12-9+.
What are the key properties of N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide has a molecular weight of 438.55 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide is sourced from PubChem (CID 37280085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).