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

C20H23ClFN3O3S — CID 26428931

IUPACN-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1cccc(Cl)c1
InChIInChI=1S/C20H23ClFN3O3S/c21-17-4-1-3-16(13-17)14-23-20(26)15-24-9-2-10-25(12-11-24)29(27,28)19-7-5-18(22)6-8-19/h1,3-8,13H,2,9-12,14-15H2,(H,23,26)
InChIKeyXNJGXLNJNZFXSB-UHFFFAOYSA-N
MW439.94 g/mol
LogP2.49
Rot. Bonds6

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

N-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (PubChem CID 26428931) has the molecular formula C20H23ClFN3O3S and a molecular weight of 439.94 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
PubChem CID26428931
Molecular FormulaC20H23ClFN3O3S
Molecular Weight439.94 g/mol
Exact Mass439.11
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1cccc(Cl)c1
InChIInChI=1S/C20H23ClFN3O3S/c21-17-4-1-3-16(13-17)14-23-20(26)15-24-9-2-10-25(12-11-24)29(27,28)19-7-5-18(22)6-8-19/h1,3-8,13H,2,9-12,14-15H2,(H,23,26)
InChIKeyXNJGXLNJNZFXSB-UHFFFAOYSA-N
XLogP2.49
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 27185871
N-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87015682
4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide
CID 5135953
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzylacetamide
CID 6467232
N-[(3-chlorophenyl)methyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 8900692
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 8688511
N-[(3-chlorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742949
N-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 42000751
N-[2-(4-fluorophenyl)ethyl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 31372732
N-[(2-chlorophenyl)methyl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27217730
2-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-methylacetamide
CID 8688551
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide
CID 8688477

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (CID 26428931) is N-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The InChIKey is XNJGXLNJNZFXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O3S/c21-17-4-1-3-16(13-17)14-23-20(26)15-24-9-2-10-25(12-11-24)29(27,28)19-7-5-18(22)6-8-19/h1,3-8,13H,2,9-12,14-15H2,(H,23,26).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
N-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide has a molecular weight of 439.94 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 26428931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).