1-(azepan-1-yl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]ethanone

C22H30N4O3S — CID 55560037

IUPAC1-(azepan-1-yl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c2cccnc12
InChIInChI=1S/C22H30N4O3S/c1-18-8-9-20(19-7-6-10-23-22(18)19)30(28,29)26-15-13-24(14-16-26)17-21(27)25-11-4-2-3-5-12-25/h6-10H,2-5,11-17H2,1H3
InChIKeyISRNEZOLCUZAMK-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.25
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 55560037) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID55560037
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name1-(azepan-1-yl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c2cccnc12
InChIInChI=1S/C22H30N4O3S/c1-18-8-9-20(19-7-6-10-23-22(18)19)30(28,29)26-15-13-24(14-16-26)17-21(27)25-11-4-2-3-5-12-25/h6-10H,2-5,11-17H2,1H3
InChIKeyISRNEZOLCUZAMK-UHFFFAOYSA-N
XLogP2.25
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]acetamide
CID 55544877
N-(2-chlorophenyl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]acetamide
CID 55558830
5-(4-benzylpiperazin-1-yl)sulfonyl-8-methylquinoline
CID 46634669
methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 55436625
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8693911
5-(3-chloropyrrolidin-1-yl)sulfonyl-8-methylquinoline
CID 104774152
[1-(8-methylquinolin-5-yl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963849
2-[4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 57430490
2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 55447305
3-ethyl-1-(8-methylquinolin-5-yl)sulfonylazetidin-3-ol
CID 104774002
8-methyl-3-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 39443064
2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 39626456

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]ethanone (CID 55560037) is 1-(azepan-1-yl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c2cccnc12.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is ISRNEZOLCUZAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-18-8-9-20(19-7-6-10-23-22(18)19)30(28,29)26-15-13-24(14-16-26)17-21(27)25-11-4-2-3-5-12-25/h6-10H,2-5,11-17H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 430.57 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 55560037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).