N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide

C21H27FN4O3S — CID 87019549

IUPACN-(2,3-dimethyl-5-sulfamoylphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
SMILESCc1cc(S(N)(=O)=O)cc(NC(=O)CN2CCCN(c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C21H27FN4O3S/c1-15-12-19(30(23,28)29)13-20(16(15)2)24-21(27)14-25-8-3-9-26(11-10-25)18-6-4-17(22)5-7-18/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,24,27)(H2,23,28,29)
InChIKeyZQUXTUURXABDHP-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.24
Rot. Bonds5

About N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide

N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 87019549) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethyl-5-sulfamoylphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
PubChem CID87019549
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC NameN-(2,3-dimethyl-5-sulfamoylphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
SMILESCc1cc(S(N)(=O)=O)cc(NC(=O)CN2CCCN(c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C21H27FN4O3S/c1-15-12-19(30(23,28)29)13-20(16(15)2)24-21(27)14-25-8-3-9-26(11-10-25)18-6-4-17(22)5-7-18/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,24,27)(H2,23,28,29)
InChIKeyZQUXTUURXABDHP-UHFFFAOYSA-N
XLogP2.24
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluoro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 50875792
N-(4-chloro-2-methylphenyl)-2-[4-(4-sulfamoylphenyl)piperazin-1-yl]acetamide
CID 78897256
N-(4-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 8704214
N-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87019481
N-(3,5-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 6465206
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87019468
N-(3-bromo-4-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 171668945
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2109300
N-(2-ethyl-6-methylphenyl)-2-[4-(4-sulfamoylphenyl)piperazin-1-yl]acetamide
CID 78896380
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2,3-dimethyl-5-sulfamoylphenyl)acetamide
CID 46690281
N-(2,5-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 7949022
2-(2,4-difluorophenyl)sulfanyl-N-(2,3-dimethyl-5-sulfamoylphenyl)acetamide
CID 27640834

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide (CID 87019549) is N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide is Cc1cc(S(N)(=O)=O)cc(NC(=O)CN2CCCN(c3ccc(F)cc3)CC2)c1C.
What is the InChIKey of N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is ZQUXTUURXABDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3S/c1-15-12-19(30(23,28)29)13-20(16(15)2)24-21(27)14-25-8-3-9-26(11-10-25)18-6-4-17(22)5-7-18/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,24,27)(H2,23,28,29).
What are the key properties of N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide?
N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 434.54 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 87019549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).