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

C18H20FN3O3S — CID 119418280

IUPAC4-(1,4-diazepane-1-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCCNCC1
InChIInChI=1S/C18H20FN3O3S/c19-16-4-1-2-5-17(16)21-26(24,25)15-8-6-14(7-9-15)18(23)22-12-3-10-20-11-13-22/h1-2,4-9,20-21H,3,10-13H2
InChIKeyQLZBMWGAVKHHTC-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.06
Rot. Bonds4

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

4-(1,4-diazepane-1-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide (PubChem CID 119418280) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-(1,4-diazepane-1-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1,4-diazepane-1-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide
PubChem CID119418280
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name4-(1,4-diazepane-1-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCCNCC1
InChIInChI=1S/C18H20FN3O3S/c19-16-4-1-2-5-17(16)21-26(24,25)15-8-6-14(7-9-15)18(23)22-12-3-10-20-11-13-22/h1-2,4-9,20-21H,3,10-13H2
InChIKeyQLZBMWGAVKHHTC-UHFFFAOYSA-N
XLogP2.06
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide
CID 119414701
4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride
CID 119415914
4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55720788
4-(1,4-diazepane-1-carbonyl)-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119417843
4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide
CID 42470440
4-[(2-fluorophenyl)sulfamoyl]-N-piperidin-3-ylbenzamide
CID 119428717
N-[2-(1,4-diazepane-1-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide;hydrochloride
CID 119416519
4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride
CID 119486880
3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 119416470
4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55455849
2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide
CID 43327583
N-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride
CID 119414705

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepane-1-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide?
The IUPAC name of 4-(1,4-diazepane-1-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide (CID 119418280) is 4-(1,4-diazepane-1-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for 4-(1,4-diazepane-1-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide?
The canonical SMILES for 4-(1,4-diazepane-1-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide is O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCCNCC1.
What is the InChIKey of 4-(1,4-diazepane-1-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide?
The InChIKey is QLZBMWGAVKHHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c19-16-4-1-2-5-17(16)21-26(24,25)15-8-6-14(7-9-15)18(23)22-12-3-10-20-11-13-22/h1-2,4-9,20-21H,3,10-13H2.
What are the key properties of 4-(1,4-diazepane-1-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide?
4-(1,4-diazepane-1-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide has a molecular weight of 377.44 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepane-1-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 119418280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).