2-[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide

C21H25Cl2N3O5S — CID 52921013

IUPAC2-[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c(OC)c1
InChIInChI=1S/C21H25Cl2N3O5S/c1-30-15-4-7-19(20(12-15)31-2)24-21(27)14-25-8-3-9-26(11-10-25)32(28,29)16-5-6-17(22)18(23)13-16/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,24,27)
InChIKeyUEGJKSJXGANSKL-UHFFFAOYSA-N
MW502.42 g/mol
LogP3.35
Rot. Bonds7

About 2-[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide

2-[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 52921013) has the molecular formula C21H25Cl2N3O5S and a molecular weight of 502.42 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID52921013
Molecular FormulaC21H25Cl2N3O5S
Molecular Weight502.42 g/mol
Exact Mass501.09
IUPAC Name2-[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c(OC)c1
InChIInChI=1S/C21H25Cl2N3O5S/c1-30-15-4-7-19(20(12-15)31-2)24-21(27)14-25-8-3-9-26(11-10-25)32(28,29)16-5-6-17(22)18(23)13-16/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,24,27)
InChIKeyUEGJKSJXGANSKL-UHFFFAOYSA-N
XLogP3.35
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 52920763
N-(2,4-dimethoxyphenyl)-2-[4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 52920898
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 3244475
N-(2,4-dimethoxyphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazepan-1-yl]acetamide
CID 30721755
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ylacetamide
CID 8894862
N-(2,4-dimethoxyphenyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 100718511
N-(2,4-dimethoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130137
2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
N-(2,4-difluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 3480596
N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)propanamide
CID 763228
2-[3-(azepan-1-ylsulfonyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide
CID 42996635
N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 52920699

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide (CID 52921013) is 2-[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c(OC)c1.
What is the InChIKey of 2-[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is UEGJKSJXGANSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O5S/c1-30-15-4-7-19(20(12-15)31-2)24-21(27)14-25-8-3-9-26(11-10-25)32(28,29)16-5-6-17(22)18(23)13-16/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,24,27).
What are the key properties of 2-[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide?
2-[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 502.42 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 52921013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).