2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide

C24H32ClN3O4S — CID 3853860

IUPAC2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C24H32ClN3O4S/c1-4-18-8-6-9-19(5-2)24(18)26-23(29)17-27-12-7-13-28(15-14-27)33(30,31)22-16-20(25)10-11-21(22)32-3/h6,8-11,16H,4-5,7,12-15,17H2,1-3H3,(H,26,29)
InChIKeyLABYTKUKXMKTLP-UHFFFAOYSA-N
MW494.06 g/mol
LogP3.81
Rot. Bonds8

About 2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide

2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide (PubChem CID 3853860) has the molecular formula C24H32ClN3O4S and a molecular weight of 494.06 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
PubChem CID3853860
Molecular FormulaC24H32ClN3O4S
Molecular Weight494.06 g/mol
Exact Mass493.18
IUPAC Name2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C24H32ClN3O4S/c1-4-18-8-6-9-19(5-2)24(18)26-23(29)17-27-12-7-13-28(15-14-27)33(30,31)22-16-20(25)10-11-21(22)32-3/h6,8-11,16H,4-5,7,12-15,17H2,1-3H3,(H,26,29)
InChIKeyLABYTKUKXMKTLP-UHFFFAOYSA-N
XLogP3.81
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2655938
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 5093122
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 20970601
N-(2,6-dichlorophenyl)-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2685785
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 6466721
N-(5-acetamido-2-methoxyphenyl)-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 46374953
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2655732
N-(2,6-diethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 22200333
3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)propanamide
CID 3236122
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509213
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 3866989

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide?
The IUPAC name of 2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide (CID 3853860) is 2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide?
The canonical SMILES for 2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide is CCc1cccc(CC)c1NC(=O)CN1CCCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide?
The InChIKey is LABYTKUKXMKTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O4S/c1-4-18-8-6-9-19(5-2)24(18)26-23(29)17-27-12-7-13-28(15-14-27)33(30,31)22-16-20(25)10-11-21(22)32-3/h6,8-11,16H,4-5,7,12-15,17H2,1-3H3,(H,26,29).
What are the key properties of 2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide?
2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide has a molecular weight of 494.06 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide is sourced from PubChem (CID 3853860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).