N-(cyclohexylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide

C29H37FN4O2S — CID 46232691

IUPACN-(cyclohexylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide
SMILESO=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccc(F)cc2)CC1)CC1CCCCC1
InChIInChI=1S/C29H37FN4O2S/c30-26-12-14-27(15-13-26)33-21-19-32(20-22-33)17-6-18-34(23-24-7-2-1-3-8-24)37(35,36)28-11-4-9-25-10-5-16-31-29(25)28/h4-5,9-16,24H,1-3,6-8,17-23H2
InChIKeyZKUHCHZEFSTLSS-UHFFFAOYSA-N
MW524.71 g/mol
LogP5.16
Rot. Bonds9

About N-(cyclohexylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide

N-(cyclohexylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide (PubChem CID 46232691) has the molecular formula C29H37FN4O2S and a molecular weight of 524.71 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide
PubChem CID46232691
Molecular FormulaC29H37FN4O2S
Molecular Weight524.71 g/mol
Exact Mass524.26
IUPAC NameN-(cyclohexylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide
SMILESO=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccc(F)cc2)CC1)CC1CCCCC1
InChIInChI=1S/C29H37FN4O2S/c30-26-12-14-27(15-13-26)33-21-19-32(20-22-33)17-6-18-34(23-24-7-2-1-3-8-24)37(35,36)28-11-4-9-25-10-5-16-31-29(25)28/h4-5,9-16,24H,1-3,6-8,17-23H2
InChIKeyZKUHCHZEFSTLSS-UHFFFAOYSA-N
XLogP5.16
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide?
The IUPAC name of N-(cyclohexylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide (CID 46232691) is N-(cyclohexylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-(cyclohexylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide?
The canonical SMILES for N-(cyclohexylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide is O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccc(F)cc2)CC1)CC1CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide?
The InChIKey is ZKUHCHZEFSTLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O2S/c30-26-12-14-27(15-13-26)33-21-19-32(20-22-33)17-6-18-34(23-24-7-2-1-3-8-24)37(35,36)28-11-4-9-25-10-5-16-31-29(25)28/h4-5,9-16,24H,1-3,6-8,17-23H2.
What are the key properties of N-(cyclohexylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide?
N-(cyclohexylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide has a molecular weight of 524.71 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoline-8-sulfonamide is sourced from PubChem (CID 46232691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).