4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide

C25H23FN4O3S — CID 55720788

IUPAC4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
SMILESN#Cc1ccc(N2CCCN(C(=O)c3ccc(S(=O)(=O)Nc4ccccc4F)cc3)CC2)cc1
InChIInChI=1S/C25H23FN4O3S/c26-23-4-1-2-5-24(23)28-34(32,33)22-12-8-20(9-13-22)25(31)30-15-3-14-29(16-17-30)21-10-6-19(18-27)7-11-21/h1-2,4-13,28H,3,14-17H2
InChIKeyHNWWMUJEGBVYBX-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.85
Rot. Bonds5

About 4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide

4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide (PubChem CID 55720788) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
PubChem CID55720788
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Name4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
SMILESN#Cc1ccc(N2CCCN(C(=O)c3ccc(S(=O)(=O)Nc4ccccc4F)cc3)CC2)cc1
InChIInChI=1S/C25H23FN4O3S/c26-23-4-1-2-5-24(23)28-34(32,33)22-12-8-20(9-13-22)25(31)30-15-3-14-29(16-17-30)21-10-6-19(18-27)7-11-21/h1-2,4-13,28H,3,14-17H2
InChIKeyHNWWMUJEGBVYBX-UHFFFAOYSA-N
XLogP3.85
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55721061
4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55720757
4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55455849
4-(1,4-diazepane-1-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide
CID 119418280
N-(2-fluorophenyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168514445
4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721038
N-(4-cyanophenyl)-4-[(2-fluorophenyl)sulfamoyl]benzamide
CID 26699329
4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 109059218
N-(2-cyanophenyl)-4-(4-formylpiperazine-1-carbonyl)benzenesulfonamide
CID 109060459
4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
CID 55721017
4-[4-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720984
3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55461328

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide?
The IUPAC name of 4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide (CID 55720788) is 4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide?
The canonical SMILES for 4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide is N#Cc1ccc(N2CCCN(C(=O)c3ccc(S(=O)(=O)Nc4ccccc4F)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide?
The InChIKey is HNWWMUJEGBVYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c26-23-4-1-2-5-24(23)28-34(32,33)22-12-8-20(9-13-22)25(31)30-15-3-14-29(16-17-30)21-10-6-19(18-27)7-11-21/h1-2,4-13,28H,3,14-17H2.
What are the key properties of 4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide?
4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide has a molecular weight of 478.55 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 55720788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).