N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]azepane-1-sulfonamide

C17H28FN3O2S — CID 47062290

IUPACN-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]azepane-1-sulfonamide
SMILESCN(C)CCN(Cc1ccccc1F)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C17H28FN3O2S/c1-19(2)13-14-21(15-16-9-5-6-10-17(16)18)24(22,23)20-11-7-3-4-8-12-20/h5-6,9-10H,3-4,7-8,11-15H2,1-2H3
InChIKeyYYSMDDPQRRUUFS-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.31
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]azepane-1-sulfonamide

N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]azepane-1-sulfonamide (PubChem CID 47062290) has the molecular formula C17H28FN3O2S and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]azepane-1-sulfonamide
PubChem CID47062290
Molecular FormulaC17H28FN3O2S
Molecular Weight357.50 g/mol
Exact Mass357.19
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]azepane-1-sulfonamide
SMILESCN(C)CCN(Cc1ccccc1F)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C17H28FN3O2S/c1-19(2)13-14-21(15-16-9-5-6-10-17(16)18)24(22,23)20-11-7-3-4-8-12-20/h5-6,9-10H,3-4,7-8,11-15H2,1-2H3
InChIKeyYYSMDDPQRRUUFS-UHFFFAOYSA-N
XLogP2.31
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-Fluorophenyl)methyl]-4-methylpiperazine
CID 765182
(2R)-1-benzyl-4-butyl-2-methyl-1,4-diazepane
CID 137636696
(2S)-1-benzyl-4-butyl-2-methyl-1,4-diazepane
CID 137641951
Ammonium, benzyltriethyl-, sulfate (2:1)
CID 29688
1-(2,4-Difluorobenzyl)azepane
CID 791424
N-Ethyl-N-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-methanesulfonamide
CID 44404543
4-benzyl-N,N-dimethylpiperazine-1-sulfonamide
CID 669958
1-[(4-Fluorophenyl)methyl]-4-methyl-1,4-diazepane
CID 763051
Stk117866
CID 754142
N-[(3-fluorophenyl)methyl]-N-methylaminosulfonamide
CID 43132044
N-Methyl-N-(phenylmethyl)sulfamide
CID 19889027
4-Benzylpiperazine-1-sulfonamide
CID 11230586

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]azepane-1-sulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]azepane-1-sulfonamide (CID 47062290) is N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]azepane-1-sulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]azepane-1-sulfonamide is CN(C)CCN(Cc1ccccc1F)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]azepane-1-sulfonamide?
The InChIKey is YYSMDDPQRRUUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O2S/c1-19(2)13-14-21(15-16-9-5-6-10-17(16)18)24(22,23)20-11-7-3-4-8-12-20/h5-6,9-10H,3-4,7-8,11-15H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]azepane-1-sulfonamide?
N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]azepane-1-sulfonamide has a molecular weight of 357.50 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]azepane-1-sulfonamide is sourced from PubChem (CID 47062290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).