3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide

C26H34FN3O4S — CID 46088616

IUPAC3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1N1CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C26H34FN3O4S/c1-34-25-12-11-23(35(32,33)28-14-13-20-7-9-22(27)10-8-20)19-24(25)29-15-17-30(18-16-29)26(31)21-5-3-2-4-6-21/h7-12,19,21,28H,2-6,13-18H2,1H3
InChIKeyCQXKEGOVHWAQHG-UHFFFAOYSA-N
MW503.64 g/mol
LogP3.58
Rot. Bonds8

About 3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide

3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide (PubChem CID 46088616) has the molecular formula C26H34FN3O4S and a molecular weight of 503.64 g/mol. Its IUPAC name is 3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
PubChem CID46088616
Molecular FormulaC26H34FN3O4S
Molecular Weight503.64 g/mol
Exact Mass503.23
IUPAC Name3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1N1CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C26H34FN3O4S/c1-34-25-12-11-23(35(32,33)28-14-13-20-7-9-22(27)10-8-20)19-24(25)29-15-17-30(18-16-29)26(31)21-5-3-2-4-6-21/h7-12,19,21,28H,2-6,13-18H2,1H3
InChIKeyCQXKEGOVHWAQHG-UHFFFAOYSA-N
XLogP3.58
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 46088491
3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 46088632
3-[4-(3-cyanobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 46088660
3-(4-butylsulfonylpiperazin-1-yl)-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 46088808
cyclohexyl-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088638
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide
CID 126242055
3-chloro-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 37478572
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
N-[(4-fluorophenyl)methyl]-4-methoxy-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 53280909
[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26687371
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 126211914
4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
CID 126511103

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide (CID 46088616) is 3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1N1CCN(C(=O)C2CCCCC2)CC1.
What is the InChIKey of 3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is CQXKEGOVHWAQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O4S/c1-34-25-12-11-23(35(32,33)28-14-13-20-7-9-22(27)10-8-20)19-24(25)29-15-17-30(18-16-29)26(31)21-5-3-2-4-6-21/h7-12,19,21,28H,2-6,13-18H2,1H3.
What are the key properties of 3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide?
3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 503.64 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 46088616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).