2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide

C24H31N5O3S — CID 55850324

IUPAC2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)N2CCCN(c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C24H31N5O3S/c1-18(2)27-33(31,32)23-11-7-21(8-12-23)26-24(30)19(3)28-13-4-14-29(16-15-28)22-9-5-20(17-25)6-10-22/h5-12,18-19,27H,4,13-16H2,1-3H3,(H,26,30)
InChIKeyRUBKJPRKDXCUTC-UHFFFAOYSA-N
MW469.61 g/mol
LogP2.78
Rot. Bonds7

About 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide

2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 55850324) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
PubChem CID55850324
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)N2CCCN(c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C24H31N5O3S/c1-18(2)27-33(31,32)23-11-7-21(8-12-23)26-24(30)19(3)28-13-4-14-29(16-15-28)22-9-5-20(17-25)6-10-22/h5-12,18-19,27H,4,13-16H2,1-3H3,(H,26,30)
InChIKeyRUBKJPRKDXCUTC-UHFFFAOYSA-N
XLogP2.78
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(azocan-1-yl)-N-(4-cyanophenyl)propanamide
CID 43183653
(2R)-2-(azocan-1-yl)-N-(4-cyanophenyl)propanamide
CID 2655382
(2R)-2-(4-acetylpiperazin-1-yl)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 9356723
N-(4-cyanophenyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 26698371
(2R)-N-(4-cyanophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide
CID 2654878
2-(4-cyanophenoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 16548273
2-(4-phenylpiperazin-1-yl)-N-(4-sulfamoylphenyl)propanamide
CID 42911835
4-cyano-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 3856559
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]propanamide
CID 55851349
4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-diazepan-1-yl]benzonitrile
CID 56815669
2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 55601223
N-(4-cyanophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 42912077

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide (CID 55850324) is 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide is CC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)N2CCCN(c3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide?
The InChIKey is RUBKJPRKDXCUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-18(2)27-33(31,32)23-11-7-21(8-12-23)26-24(30)19(3)28-13-4-14-29(16-15-28)22-9-5-20(17-25)6-10-22/h5-12,18-19,27H,4,13-16H2,1-3H3,(H,26,30).
What are the key properties of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide?
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 469.61 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 55850324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).