3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C24H25ClN2O2S — CID 19817081

IUPAC3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCCN1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H25ClN2O2S/c25-21-10-8-18(9-11-21)19-12-16-26(17-13-19)14-3-15-27-22-6-1-4-20-5-2-7-23(24(20)22)30(27,28)29/h1-2,4-11,19H,3,12-17H2
InChIKeyGOSVCGCUYXRNPV-UHFFFAOYSA-N
MW441.00 g/mol
LogP5.27
Rot. Bonds5

About 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 19817081) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol. Its IUPAC name is 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID19817081
Molecular FormulaC24H25ClN2O2S
Molecular Weight441.00 g/mol
Exact Mass440.13
IUPAC Name3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCCN1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H25ClN2O2S/c25-21-10-8-18(9-11-21)19-12-16-26(17-13-19)14-3-15-27-22-6-1-4-20-5-2-7-23(24(20)22)30(27,28)29/h1-2,4-11,19H,3,12-17H2
InChIKeyGOSVCGCUYXRNPV-UHFFFAOYSA-N
XLogP5.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide with MolForge

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Related Compounds

3-[3-(3-naphthalen-1-yloxypyrrolidin-1-yl)propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 19382435
3-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride
CID 155546189
3-[4-[3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperazin-1-yl]phenol
CID 19817099
4-[4-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butyl]piperazin-1-yl]phenol
CID 19817080
3-[3-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-2-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 19817083
4-(4-chlorophenyl)-1-pentylpiperidine
CID 66635369
3-[4-(4-chlorophenyl)piperidin-1-yl]propan-1-amine
CID 82131800
3-[3-[4-(1H-indol-5-yl)piperazin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 10204026
3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 11397459
3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 155519516
4-[4-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethyl]piperazin-1-yl]phenol
CID 19817091
N-cyclopentyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylbutanamide
CID 92672353

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 19817081) is 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is GOSVCGCUYXRNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c25-21-10-8-18(9-11-21)19-12-16-26(17-13-19)14-3-15-27-22-6-1-4-20-5-2-7-23(24(20)22)30(27,28)29/h1-2,4-11,19H,3,12-17H2.
What are the key properties of 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 441.00 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 19817081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).