N-[(4-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide

C13H20FN3O2S — CID 61413404

IUPACN-[(4-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide
SMILESCN(Cc1ccc(F)cc1)S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C13H20FN3O2S/c1-16(11-12-3-5-13(14)6-4-12)20(18,19)17-9-2-7-15-8-10-17/h3-6,15H,2,7-11H2,1H3
InChIKeyKQSVSAKTIPOCBG-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.80
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide

N-[(4-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide (PubChem CID 61413404) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide
PubChem CID61413404
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC NameN-[(4-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide
SMILESCN(Cc1ccc(F)cc1)S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C13H20FN3O2S/c1-16(11-12-3-5-13(14)6-4-12)20(18,19)17-9-2-7-15-8-10-17/h3-6,15H,2,7-11H2,1H3
InChIKeyKQSVSAKTIPOCBG-UHFFFAOYSA-N
XLogP0.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

{4-[(4-Methyl-1,4-diazepan-1-yl)methyl]phenyl}methanamine
CID 18525875
1-Benzyl-1,4-diazepane
CID 228365
1-(4-Fluorobenzyl)-1,4-diazepane
CID 2774433
N'-[3-[(4-fluorophenyl)methylamino]propyl]butane-1,4-diamine;hydrochloride
CID 45265038
1-[(4-Fluorophenyl)methyl]-4-methyl-1,4-diazepane
CID 763051
N-(2-fluorobenzyl)butan-1-amine
CID 487835
N-[(3-fluorophenyl)methyl]-N-methylaminosulfonamide
CID 43132044
N-Butyl-4-fluorobenzenemethanamine
CID 4417376
[2-(Dimethylamino)ethyl][(4-fluorophenyl)methyl]amine
CID 3154218
1-[(2,5-Difluorophenyl)methyl]-4-methyl-1,4-diazepane
CID 2845208
N-benzyl-1-methylsulfonylazepan-4-amine
CID 155523814
Benzenemethanamine, N-butyl-3-fluoro-
CID 457581

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide (CID 61413404) is N-[(4-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide is CN(Cc1ccc(F)cc1)S(=O)(=O)N1CCCNCC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide?
The InChIKey is KQSVSAKTIPOCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-16(11-12-3-5-13(14)6-4-12)20(18,19)17-9-2-7-15-8-10-17/h3-6,15H,2,7-11H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide?
N-[(4-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide has a molecular weight of 301.39 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 61413404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).