6-[[[1-[4-(dimethylsulfamoylamino)phenyl]piperidin-4-yl]amino]methyl]quinoline

C23H29N5O2S — CID 126465142

IUPAC6-[[[1-[4-(dimethylsulfamoylamino)phenyl]piperidin-4-yl]amino]methyl]quinoline
SMILESCN(C)S(=O)(=O)Nc1ccc(N2CCC(NCc3ccc4ncccc4c3)CC2)cc1
InChIInChI=1S/C23H29N5O2S/c1-27(2)31(29,30)26-21-6-8-22(9-7-21)28-14-11-20(12-15-28)25-17-18-5-10-23-19(16-18)4-3-13-24-23/h3-10,13,16,20,25-26H,11-12,14-15,17H2,1-2H3
InChIKeyNEBUIKDXPWSVFI-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.21
Rot. Bonds7

About 6-[[[1-[4-(dimethylsulfamoylamino)phenyl]piperidin-4-yl]amino]methyl]quinoline

6-[[[1-[4-(dimethylsulfamoylamino)phenyl]piperidin-4-yl]amino]methyl]quinoline (PubChem CID 126465142) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 6-[[[1-[4-(dimethylsulfamoylamino)phenyl]piperidin-4-yl]amino]methyl]quinoline.

Molecular Properties

Compound Name6-[[[1-[4-(dimethylsulfamoylamino)phenyl]piperidin-4-yl]amino]methyl]quinoline
PubChem CID126465142
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name6-[[[1-[4-(dimethylsulfamoylamino)phenyl]piperidin-4-yl]amino]methyl]quinoline
SMILESCN(C)S(=O)(=O)Nc1ccc(N2CCC(NCc3ccc4ncccc4c3)CC2)cc1
InChIInChI=1S/C23H29N5O2S/c1-27(2)31(29,30)26-21-6-8-22(9-7-21)28-14-11-20(12-15-28)25-17-18-5-10-23-19(16-18)4-3-13-24-23/h3-10,13,16,20,25-26H,11-12,14-15,17H2,1-2H3
InChIKeyNEBUIKDXPWSVFI-UHFFFAOYSA-N
XLogP3.21
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[4-(dimethylsulfamoylamino)phenyl]piperidin-4-yl]amino]methyl]quinoline?
The IUPAC name of 6-[[[1-[4-(dimethylsulfamoylamino)phenyl]piperidin-4-yl]amino]methyl]quinoline (CID 126465142) is 6-[[[1-[4-(dimethylsulfamoylamino)phenyl]piperidin-4-yl]amino]methyl]quinoline.
What is the SMILES notation for 6-[[[1-[4-(dimethylsulfamoylamino)phenyl]piperidin-4-yl]amino]methyl]quinoline?
The canonical SMILES for 6-[[[1-[4-(dimethylsulfamoylamino)phenyl]piperidin-4-yl]amino]methyl]quinoline is CN(C)S(=O)(=O)Nc1ccc(N2CCC(NCc3ccc4ncccc4c3)CC2)cc1.
What is the InChIKey of 6-[[[1-[4-(dimethylsulfamoylamino)phenyl]piperidin-4-yl]amino]methyl]quinoline?
The InChIKey is NEBUIKDXPWSVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-27(2)31(29,30)26-21-6-8-22(9-7-21)28-14-11-20(12-15-28)25-17-18-5-10-23-19(16-18)4-3-13-24-23/h3-10,13,16,20,25-26H,11-12,14-15,17H2,1-2H3.
What are the key properties of 6-[[[1-[4-(dimethylsulfamoylamino)phenyl]piperidin-4-yl]amino]methyl]quinoline?
6-[[[1-[4-(dimethylsulfamoylamino)phenyl]piperidin-4-yl]amino]methyl]quinoline has a molecular weight of 439.59 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[4-(dimethylsulfamoylamino)phenyl]piperidin-4-yl]amino]methyl]quinoline is sourced from PubChem (CID 126465142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).