[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone

C18H26ClN3O4S — CID 30102559

IUPAC[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C18H26ClN3O4S/c1-26-17-7-6-15(19)14-16(17)18(23)20-10-12-22(13-11-20)27(24,25)21-8-4-2-3-5-9-21/h6-7,14H,2-5,8-13H2,1H3
InChIKeyDYVPIHQILJKOPZ-UHFFFAOYSA-N
MW415.94 g/mol
LogP2.23
Rot. Bonds4

About [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone

[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone (PubChem CID 30102559) has the molecular formula C18H26ClN3O4S and a molecular weight of 415.94 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
PubChem CID30102559
Molecular FormulaC18H26ClN3O4S
Molecular Weight415.94 g/mol
Exact Mass415.13
IUPAC Name[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C18H26ClN3O4S/c1-26-17-7-6-15(19)14-16(17)18(23)20-10-12-22(13-11-20)27(24,25)21-8-4-2-3-5-9-21/h6-7,14H,2-5,8-13H2,1H3
InChIKeyDYVPIHQILJKOPZ-UHFFFAOYSA-N
XLogP2.23
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2-methoxyphenyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26757252
[4-[1-(5-chloro-2-methoxybenzoyl)piperidine-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone
CID 56511112
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807318
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7964116
(5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748492
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 108546198
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
CID 108545174
(5-chloro-2-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 2904490

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone?
The IUPAC name of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone (CID 30102559) is [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone.
What is the SMILES notation for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone?
The canonical SMILES for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone is COc1ccc(Cl)cc1C(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone?
The InChIKey is DYVPIHQILJKOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O4S/c1-26-17-7-6-15(19)14-16(17)18(23)20-10-12-22(13-11-20)27(24,25)21-8-4-2-3-5-9-21/h6-7,14H,2-5,8-13H2,1H3.
What are the key properties of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone?
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone has a molecular weight of 415.94 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone is sourced from PubChem (CID 30102559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).