N-(3-chloro-4-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide

C21H26ClN3O5S — CID 3244475

IUPACN-(3-chloro-4-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccc(OC)c(Cl)c3)CC2)cc1
InChIInChI=1S/C21H26ClN3O5S/c1-29-17-5-7-18(8-6-17)31(27,28)25-11-3-10-24(12-13-25)15-21(26)23-16-4-9-20(30-2)19(22)14-16/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,26)
InChIKeyCZKXTCGYXUGIEC-UHFFFAOYSA-N
MW467.98 g/mol
LogP2.69
Rot. Bonds7

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

N-(3-chloro-4-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (PubChem CID 3244475) has the molecular formula C21H26ClN3O5S and a molecular weight of 467.98 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
PubChem CID3244475
Molecular FormulaC21H26ClN3O5S
Molecular Weight467.98 g/mol
Exact Mass467.13
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccc(OC)c(Cl)c3)CC2)cc1
InChIInChI=1S/C21H26ClN3O5S/c1-29-17-5-7-18(8-6-17)31(27,28)25-11-3-10-24(12-13-25)15-21(26)23-16-4-9-20(30-2)19(22)14-16/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,26)
InChIKeyCZKXTCGYXUGIEC-UHFFFAOYSA-N
XLogP2.69
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 2655574
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 16599033
N-(3,5-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 3243841
N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 3235735
N-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22200427
2-[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 52921013
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 1094963
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9131080
N-(4-acetylphenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22200420
2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 52920763
N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 52920699
N-(3-chloro-4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075521

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (CID 3244475) is N-(3-chloro-4-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is COc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccc(OC)c(Cl)c3)CC2)cc1.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The InChIKey is CZKXTCGYXUGIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O5S/c1-29-17-5-7-18(8-6-17)31(27,28)25-11-3-10-24(12-13-25)15-21(26)23-16-4-9-20(30-2)19(22)14-16/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,26).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide has a molecular weight of 467.98 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 3244475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).