3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide

C25H23FN4O3S — CID 55721061

IUPAC3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
SMILESN#Cc1ccc(N2CCCN(C(=O)c3cccc(S(=O)(=O)Nc4ccccc4F)c3)CC2)cc1
InChIInChI=1S/C25H23FN4O3S/c26-23-7-1-2-8-24(23)28-34(32,33)22-6-3-5-20(17-22)25(31)30-14-4-13-29(15-16-30)21-11-9-19(18-27)10-12-21/h1-3,5-12,17,28H,4,13-16H2
InChIKeyIUQQQUBIHVIVCV-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.85
Rot. Bonds5

About 3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide

3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide (PubChem CID 55721061) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
PubChem CID55721061
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Name3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
SMILESN#Cc1ccc(N2CCCN(C(=O)c3cccc(S(=O)(=O)Nc4ccccc4F)c3)CC2)cc1
InChIInChI=1S/C25H23FN4O3S/c26-23-7-1-2-8-24(23)28-34(32,33)22-6-3-5-20(17-22)25(31)30-14-4-13-29(15-16-30)21-11-9-19(18-27)10-12-21/h1-3,5-12,17,28H,4,13-16H2
InChIKeyIUQQQUBIHVIVCV-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

4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55720788
3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55461328
3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55821932
4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55720757
N-(2-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 4806668
N-(2-fluorophenyl)-3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 24660896
N-(2-cyanophenyl)-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide
CID 109064413
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 29465366
4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
CID 55721017
3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)benzenesulfonamide
CID 55348385
N-(2-fluorophenyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168514445
4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55455849

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide?
The IUPAC name of 3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide (CID 55721061) is 3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide is N#Cc1ccc(N2CCCN(C(=O)c3cccc(S(=O)(=O)Nc4ccccc4F)c3)CC2)cc1.
What is the InChIKey of 3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide?
The InChIKey is IUQQQUBIHVIVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c26-23-7-1-2-8-24(23)28-34(32,33)22-6-3-5-20(17-22)25(31)30-14-4-13-29(15-16-30)21-11-9-19(18-27)10-12-21/h1-3,5-12,17,28H,4,13-16H2.
What are the key properties of 3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide?
3-[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 3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 55721061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).