N-ethyl-2-[4-(3-fluoro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide

C16H24FN3O3S — CID 60539728

IUPACN-ethyl-2-[4-(3-fluoro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESCCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C16H24FN3O3S/c1-3-18-16(21)12-19-7-4-8-20(10-9-19)24(22,23)14-6-5-13(2)15(17)11-14/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,18,21)
InChIKeyMOEKFYKRMLUQQT-UHFFFAOYSA-N
MW357.45 g/mol
LogP0.97
Rot. Bonds5

About N-ethyl-2-[4-(3-fluoro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide

N-ethyl-2-[4-(3-fluoro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (PubChem CID 60539728) has the molecular formula C16H24FN3O3S and a molecular weight of 357.45 g/mol. Its IUPAC name is N-ethyl-2-[4-(3-fluoro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[4-(3-fluoro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
PubChem CID60539728
Molecular FormulaC16H24FN3O3S
Molecular Weight357.45 g/mol
Exact Mass357.15
IUPAC NameN-ethyl-2-[4-(3-fluoro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESCCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C16H24FN3O3S/c1-3-18-16(21)12-19-7-4-8-20(10-9-19)24(22,23)14-6-5-13(2)15(17)11-14/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,18,21)
InChIKeyMOEKFYKRMLUQQT-UHFFFAOYSA-N
XLogP0.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125327
N-butyl-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 30172353
3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonyl fluoride
CID 166407090
2-[[2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-ethylacetamide
CID 8771582
N-ethyl-2-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]acetamide
CID 8692331
N-(3-fluoro-4-methylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 5190053
N-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 42000751
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 17390954
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9349010
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 40752368
N-ethyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 37307613
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 31341519

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-(3-fluoro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-ethyl-2-[4-(3-fluoro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (CID 60539728) is N-ethyl-2-[4-(3-fluoro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-ethyl-2-[4-(3-fluoro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-ethyl-2-[4-(3-fluoro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(C)c(F)c2)CC1.
What is the InChIKey of N-ethyl-2-[4-(3-fluoro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The InChIKey is MOEKFYKRMLUQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O3S/c1-3-18-16(21)12-19-7-4-8-20(10-9-19)24(22,23)14-6-5-13(2)15(17)11-14/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,18,21).
What are the key properties of N-ethyl-2-[4-(3-fluoro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
N-ethyl-2-[4-(3-fluoro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide has a molecular weight of 357.45 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-(3-fluoro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 60539728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).