N-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide

C17H20FN3O3S2 — CID 3720770

IUPACN-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide
SMILESO=C(CN1CCCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C17H20FN3O3S2/c18-14-4-6-15(7-5-14)19-16(22)13-20-8-2-9-21(11-10-20)26(23,24)17-3-1-12-25-17/h1,3-7,12H,2,8-11,13H2,(H,19,22)
InChIKeyZKINSHHUYMZEOH-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.22
Rot. Bonds5

About N-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide

N-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide (PubChem CID 3720770) has the molecular formula C17H20FN3O3S2 and a molecular weight of 397.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide
PubChem CID3720770
Molecular FormulaC17H20FN3O3S2
Molecular Weight397.50 g/mol
Exact Mass397.09
IUPAC NameN-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide
SMILESO=C(CN1CCCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C17H20FN3O3S2/c18-14-4-6-15(7-5-14)19-16(22)13-20-8-2-9-21(11-10-20)26(23,24)17-3-1-12-25-17/h1,3-7,12H,2,8-11,13H2,(H,19,22)
InChIKeyZKINSHHUYMZEOH-UHFFFAOYSA-N
XLogP2.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 24680339
N-[4-(difluoromethoxy)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 4818683
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 24680238
methyl 2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
CID 3720781
2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 29354188
N-(2-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 8745789
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 3514819
N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30622575
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2397969
N-(tert-butylcarbamoyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2655830
methyl 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 55366799
2-(4-cyclopropylsulfonylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 155980857

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide (CID 3720770) is N-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide is O=C(CN1CCCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide?
The InChIKey is ZKINSHHUYMZEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S2/c18-14-4-6-15(7-5-14)19-16(22)13-20-8-2-9-21(11-10-20)26(23,24)17-3-1-12-25-17/h1,3-7,12H,2,8-11,13H2,(H,19,22).
What are the key properties of N-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide?
N-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide has a molecular weight of 397.50 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 3720770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).