3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride

C19H23ClFN3O3S — CID 119414668

IUPAC3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C19H22FN3O3S.ClH/c1-14-3-8-17(27(25,26)22-16-6-4-15(20)5-7-16)13-18(14)19(24)23-11-2-9-21-10-12-23;/h3-8,13,21-22H,2,9-12H2,1H3;1H
InChIKeyBVVCEESUUHCECW-UHFFFAOYSA-N
MW427.93 g/mol
LogP2.79
Rot. Bonds4

About 3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride

3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride (PubChem CID 119414668) has the molecular formula C19H23ClFN3O3S and a molecular weight of 427.93 g/mol. Its IUPAC name is 3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride
PubChem CID119414668
Molecular FormulaC19H23ClFN3O3S
Molecular Weight427.93 g/mol
Exact Mass427.11
IUPAC Name3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C19H22FN3O3S.ClH/c1-14-3-8-17(27(25,26)22-16-6-4-15(20)5-7-16)13-18(14)19(24)23-11-2-9-21-10-12-23;/h3-8,13,21-22H,2,9-12H2,1H3;1H
InChIKeyBVVCEESUUHCECW-UHFFFAOYSA-N
XLogP2.79
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride
CID 119414705
3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 119416470
4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide
CID 119414701
N-(4-fluorophenyl)-4-methyl-3-(2-methylpiperazine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 119470414
3-(azepane-1-carbonyl)-4-chloro-N-(4-fluorophenyl)benzenesulfonamide
CID 31619015
N-(4-fluorophenyl)-4-methyl-3-[3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 43017866
3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 26535449
3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42992454
N-ethyl-4-methyl-3-(piperazine-1-carbonyl)benzenesulfonamide
CID 119400509
N-(4-fluorophenyl)-4-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 26556430
5-[(4-fluorophenyl)sulfamoyl]-2-methyl-N-piperidin-4-ylbenzamide
CID 119386331
3-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 60611163

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride (CID 119414668) is 3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCCNCC1.Cl.
What is the InChIKey of 3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride?
The InChIKey is BVVCEESUUHCECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S.ClH/c1-14-3-8-17(27(25,26)22-16-6-4-15(20)5-7-16)13-18(14)19(24)23-11-2-9-21-10-12-23;/h3-8,13,21-22H,2,9-12H2,1H3;1H.
What are the key properties of 3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride?
3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride has a molecular weight of 427.93 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119414668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).