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

C29H38N4O2S — CID 46232654

IUPACN-(cyclohexylmethyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-8-sulfonamide
SMILESO=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccccc2)CC1)CC1CCCCC1
InChIInChI=1S/C29H38N4O2S/c34-36(35,28-16-7-12-26-13-8-17-30-29(26)28)33(24-25-10-3-1-4-11-25)19-9-18-31-20-22-32(23-21-31)27-14-5-2-6-15-27/h2,5-8,12-17,25H,1,3-4,9-11,18-24H2
InChIKeyPOKYWZWHSFVCNV-UHFFFAOYSA-N
MW506.72 g/mol
LogP5.02
Rot. Bonds9

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

N-(cyclohexylmethyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-8-sulfonamide (PubChem CID 46232654) has the molecular formula C29H38N4O2S and a molecular weight of 506.72 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-8-sulfonamide
PubChem CID46232654
Molecular FormulaC29H38N4O2S
Molecular Weight506.72 g/mol
Exact Mass506.27
IUPAC NameN-(cyclohexylmethyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-8-sulfonamide
SMILESO=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccccc2)CC1)CC1CCCCC1
InChIInChI=1S/C29H38N4O2S/c34-36(35,28-16-7-12-26-13-8-17-30-29(26)28)33(24-25-10-3-1-4-11-25)19-9-18-31-20-22-32(23-21-31)27-14-5-2-6-15-27/h2,5-8,12-17,25H,1,3-4,9-11,18-24H2
InChIKeyPOKYWZWHSFVCNV-UHFFFAOYSA-N
XLogP5.02
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 55.02
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-phenylpiperazin-1-yl)propyl]quinoline-8-sulfonamide?
The IUPAC name of N-(cyclohexylmethyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-8-sulfonamide (CID 46232654) is N-(cyclohexylmethyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-(cyclohexylmethyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-8-sulfonamide?
The canonical SMILES for N-(cyclohexylmethyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-8-sulfonamide is O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccccc2)CC1)CC1CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-8-sulfonamide?
The InChIKey is POKYWZWHSFVCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2S/c34-36(35,28-16-7-12-26-13-8-17-30-29(26)28)33(24-25-10-3-1-4-11-25)19-9-18-31-20-22-32(23-21-31)27-14-5-2-6-15-27/h2,5-8,12-17,25H,1,3-4,9-11,18-24H2.
What are the key properties of N-(cyclohexylmethyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-8-sulfonamide?
N-(cyclohexylmethyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-8-sulfonamide has a molecular weight of 506.72 g/mol, XLogP of 5.02, 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-phenylpiperazin-1-yl)propyl]quinoline-8-sulfonamide is sourced from PubChem (CID 46232654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).