2-ethyl-1-(5-fluoro-2,4-dimethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane

C16H25FN2O4S — CID 126808495

IUPAC2-ethyl-1-(5-fluoro-2,4-dimethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane
SMILESCCC1CN(C)CCCN1S(=O)(=O)c1cc(F)c(OC)cc1OC
InChIInChI=1S/C16H25FN2O4S/c1-5-12-11-18(2)7-6-8-19(12)24(20,21)16-9-13(17)14(22-3)10-15(16)23-4/h9-10,12H,5-8,11H2,1-4H3
InChIKeyWRSLLDMGNYFKGU-UHFFFAOYSA-N
MW360.45 g/mol
LogP1.95
Rot. Bonds5

About 2-ethyl-1-(5-fluoro-2,4-dimethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane

2-ethyl-1-(5-fluoro-2,4-dimethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane (PubChem CID 126808495) has the molecular formula C16H25FN2O4S and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-ethyl-1-(5-fluoro-2,4-dimethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name2-ethyl-1-(5-fluoro-2,4-dimethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane
PubChem CID126808495
Molecular FormulaC16H25FN2O4S
Molecular Weight360.45 g/mol
Exact Mass360.15
IUPAC Name2-ethyl-1-(5-fluoro-2,4-dimethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane
SMILESCCC1CN(C)CCCN1S(=O)(=O)c1cc(F)c(OC)cc1OC
InChIInChI=1S/C16H25FN2O4S/c1-5-12-11-18(2)7-6-8-19(12)24(20,21)16-9-13(17)14(22-3)10-15(16)23-4/h9-10,12H,5-8,11H2,1-4H3
InChIKeyWRSLLDMGNYFKGU-UHFFFAOYSA-N
XLogP1.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-1-(5-fluoro-2,4-dimethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane
CID 124883380
(2S)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane
CID 124883383
1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 120712180
3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline
CID 104688731
4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid
CID 102694755
[2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-morpholin-4-ylmethanone
CID 126808484
2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-methylethanamine
CID 114087353
1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991352
5-(3-ethylmorpholin-4-yl)sulfonyl-4-methoxy-2-methylaniline
CID 79961883
1-[4-(2-ethylpiperidin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine
CID 79179008
[(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124695565
2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 50769270

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(5-fluoro-2,4-dimethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane?
The IUPAC name of 2-ethyl-1-(5-fluoro-2,4-dimethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane (CID 126808495) is 2-ethyl-1-(5-fluoro-2,4-dimethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane.
What is the SMILES notation for 2-ethyl-1-(5-fluoro-2,4-dimethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane?
The canonical SMILES for 2-ethyl-1-(5-fluoro-2,4-dimethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane is CCC1CN(C)CCCN1S(=O)(=O)c1cc(F)c(OC)cc1OC.
What is the InChIKey of 2-ethyl-1-(5-fluoro-2,4-dimethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane?
The InChIKey is WRSLLDMGNYFKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O4S/c1-5-12-11-18(2)7-6-8-19(12)24(20,21)16-9-13(17)14(22-3)10-15(16)23-4/h9-10,12H,5-8,11H2,1-4H3.
What are the key properties of 2-ethyl-1-(5-fluoro-2,4-dimethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane?
2-ethyl-1-(5-fluoro-2,4-dimethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane has a molecular weight of 360.45 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(5-fluoro-2,4-dimethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane is sourced from PubChem (CID 126808495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).