2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide

C21H27N3O5S — CID 52920763

IUPAC2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C21H27N3O5S/c1-28-17-9-10-19(20(15-17)29-2)22-21(25)16-23-11-6-12-24(14-13-23)30(26,27)18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-14,16H2,1-2H3,(H,22,25)
InChIKeySZFWDYHEJWGXNB-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.04
Rot. Bonds7

About 2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide

2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 52920763) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID52920763
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C21H27N3O5S/c1-28-17-9-10-19(20(15-17)29-2)22-21(25)16-23-11-6-12-24(14-13-23)30(26,27)18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-14,16H2,1-2H3,(H,22,25)
InChIKeySZFWDYHEJWGXNB-UHFFFAOYSA-N
XLogP2.04
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 52921013
N-(2,4-dimethoxyphenyl)-2-[4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 52920898
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 1094963
N-(2,4-dimethoxyphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazepan-1-yl]acetamide
CID 30721755
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 3244475
(3S)-1-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 7379045
2-(4-benzylpiperidin-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 2573036
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 3241108
2-[3-(azepan-1-ylsulfonyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide
CID 42996635
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 2655574
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ylacetamide
CID 8894862
N-(2,4-dimethoxyphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 6466970

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide (CID 52920763) is 2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1.
What is the InChIKey of 2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is SZFWDYHEJWGXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-28-17-9-10-19(20(15-17)29-2)22-21(25)16-23-11-6-12-24(14-13-23)30(26,27)18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-14,16H2,1-2H3,(H,22,25).
What are the key properties of 2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide?
2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 433.53 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 52920763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).