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

C18H20FN3O3S — CID 119414701

IUPAC4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCCNCC1
InChIInChI=1S/C18H20FN3O3S/c19-15-4-6-16(7-5-15)21-26(24,25)17-8-2-14(3-9-17)18(23)22-12-1-10-20-11-13-22/h2-9,20-21H,1,10-13H2
InChIKeyUCCYQEWYSXIMAY-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.06
Rot. Bonds4

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

4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide (PubChem CID 119414701) 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-(4-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide
PubChem CID119414701
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCCNCC1
InChIInChI=1S/C18H20FN3O3S/c19-15-4-6-16(7-5-15)21-26(24,25)17-8-2-14(3-9-17)18(23)22-12-1-10-20-11-13-22/h2-9,20-21H,1,10-13H2
InChIKeyUCCYQEWYSXIMAY-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-phenylbenzenesulfonamide;hydrochloride
CID 119415914
N-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride
CID 119414705
4-fluoro-N-[4-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 119578076
4-(1,4-diazepane-1-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide
CID 119418280
4-fluoro-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 78802442
3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride
CID 119414668
N-[4-(4-aminopiperidine-1-carbonyl)phenyl]-4-fluorobenzenesulfonamide
CID 119374441
4-fluoro-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 17492250
4-(1,4-diazepane-1-carbonyl)-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119417843
N-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 56544473
4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 25497663
4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide
CID 55644415

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide?
The IUPAC name of 4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide (CID 119414701) is 4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for 4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide?
The canonical SMILES for 4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide is O=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCCNCC1.
What is the InChIKey of 4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide?
The InChIKey is UCCYQEWYSXIMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c19-15-4-6-16(7-5-15)21-26(24,25)17-8-2-14(3-9-17)18(23)22-12-1-10-20-11-13-22/h2-9,20-21H,1,10-13H2.
What are the key properties of 4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide?
4-(1,4-diazepane-1-carbonyl)-N-(4-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-(4-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 119414701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).