2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-methyl-3-sulfamoylphenyl)acetamide

C21H27ClN4O3S — CID 112808550

IUPAC2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-methyl-3-sulfamoylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCCN(Cc3ccc(Cl)cc3)CC2)cc1S(N)(=O)=O
InChIInChI=1S/C21H27ClN4O3S/c1-16-3-8-19(13-20(16)30(23,28)29)24-21(27)15-26-10-2-9-25(11-12-26)14-17-4-6-18(22)7-5-17/h3-8,13H,2,9-12,14-15H2,1H3,(H,24,27)(H2,23,28,29)
InChIKeyPEYWYZMEMLPZCI-UHFFFAOYSA-N
MW450.99 g/mol
LogP2.44
Rot. Bonds6

About 2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-methyl-3-sulfamoylphenyl)acetamide

2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-methyl-3-sulfamoylphenyl)acetamide (PubChem CID 112808550) has the molecular formula C21H27ClN4O3S and a molecular weight of 450.99 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-methyl-3-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-methyl-3-sulfamoylphenyl)acetamide
PubChem CID112808550
Molecular FormulaC21H27ClN4O3S
Molecular Weight450.99 g/mol
Exact Mass450.15
IUPAC Name2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-methyl-3-sulfamoylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCCN(Cc3ccc(Cl)cc3)CC2)cc1S(N)(=O)=O
InChIInChI=1S/C21H27ClN4O3S/c1-16-3-8-19(13-20(16)30(23,28)29)24-21(27)15-26-10-2-9-25(11-12-26)14-17-4-6-18(22)7-5-17/h3-8,13H,2,9-12,14-15H2,1H3,(H,24,27)(H2,23,28,29)
InChIKeyPEYWYZMEMLPZCI-UHFFFAOYSA-N
XLogP2.44
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16618211
2-(4-benzylpiperazin-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 46489195
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 16598193
4-[[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 30668935
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 22194789
2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 16608527
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194960
2-(4-benzylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2099416
2-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 8895979
2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 22195453
3-(4-chlorophenyl)sulfanyl-N-(4-methyl-3-sulfamoylphenyl)propanamide
CID 9140977
4-[(4-chlorophenyl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carboxamide
CID 24650997

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-methyl-3-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-methyl-3-sulfamoylphenyl)acetamide (CID 112808550) is 2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-methyl-3-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-methyl-3-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-methyl-3-sulfamoylphenyl)acetamide is Cc1ccc(NC(=O)CN2CCCN(Cc3ccc(Cl)cc3)CC2)cc1S(N)(=O)=O.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-methyl-3-sulfamoylphenyl)acetamide?
The InChIKey is PEYWYZMEMLPZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3S/c1-16-3-8-19(13-20(16)30(23,28)29)24-21(27)15-26-10-2-9-25(11-12-26)14-17-4-6-18(22)7-5-17/h3-8,13H,2,9-12,14-15H2,1H3,(H,24,27)(H2,23,28,29).
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-methyl-3-sulfamoylphenyl)acetamide?
2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-methyl-3-sulfamoylphenyl)acetamide has a molecular weight of 450.99 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-methyl-3-sulfamoylphenyl)acetamide is sourced from PubChem (CID 112808550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).