methyl 2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate

C21H24FN3O5S — CID 3720781

IUPACmethyl 2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCCN(CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3O5S/c1-30-21(27)18-5-2-3-6-19(18)31(28,29)25-12-4-11-24(13-14-25)15-20(26)23-17-9-7-16(22)8-10-17/h2-3,5-10H,4,11-15H2,1H3,(H,23,26)
InChIKeyHKPDMDMGNOOFGE-UHFFFAOYSA-N
MW449.50 g/mol
LogP1.95
Rot. Bonds6

About methyl 2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate

methyl 2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate (PubChem CID 3720781) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is methyl 2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
PubChem CID3720781
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Namemethyl 2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCCN(CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3O5S/c1-30-21(27)18-5-2-3-6-19(18)31(28,29)25-12-4-11-24(13-14-25)15-20(26)23-17-9-7-16(22)8-10-17/h2-3,5-10H,4,11-15H2,1H3,(H,23,26)
InChIKeyHKPDMDMGNOOFGE-UHFFFAOYSA-N
XLogP1.95
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 55366799
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 8749430
N-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide
CID 3720770
methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 55436625
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-phenylacetamide
CID 8749460
N-(4-ethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747486
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 1094963
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-hydroxyphenyl)acetamide
CID 34700506
2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 29354188
2-(4-cyclopropylsulfonylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 155980857
N-[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]acetamide
CID 3722785

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate?
The IUPAC name of methyl 2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate (CID 3720781) is methyl 2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCCN(CC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate?
The InChIKey is HKPDMDMGNOOFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c1-30-21(27)18-5-2-3-6-19(18)31(28,29)25-12-4-11-24(13-14-25)15-20(26)23-17-9-7-16(22)8-10-17/h2-3,5-10H,4,11-15H2,1H3,(H,23,26).
What are the key properties of methyl 2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate?
methyl 2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate has a molecular weight of 449.50 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate is sourced from PubChem (CID 3720781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).