N-[[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide

C21H25N5O2S2 — CID 42193690

IUPACN-[[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide
SMILESCSc1ncc(CN2CCC[C@H](CNS(=O)(=O)c3cccc4cccnc34)C2)cn1
InChIInChI=1S/C21H25N5O2S2/c1-29-21-23-11-17(12-24-21)15-26-10-4-5-16(14-26)13-25-30(27,28)19-8-2-6-18-7-3-9-22-20(18)19/h2-3,6-9,11-12,16,25H,4-5,10,13-15H2,1H3/t16-/m1/s1
InChIKeyZOBAVGHJBWXCPZ-MRXNPFEDSA-N
MW443.60 g/mol
LogP2.94
Rot. Bonds7

About N-[[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide

N-[[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide (PubChem CID 42193690) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is N-[[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide
PubChem CID42193690
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC NameN-[[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide
SMILESCSc1ncc(CN2CCC[C@H](CNS(=O)(=O)c3cccc4cccnc34)C2)cn1
InChIInChI=1S/C21H25N5O2S2/c1-29-21-23-11-17(12-24-21)15-26-10-4-5-16(14-26)13-25-30(27,28)19-8-2-6-18-7-3-9-22-20(18)19/h2-3,6-9,11-12,16,25H,4-5,10,13-15H2,1H3/t16-/m1/s1
InChIKeyZOBAVGHJBWXCPZ-MRXNPFEDSA-N
XLogP2.94
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide with MolForge

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Related Compounds

N-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]quinoline-8-sulfonamide
CID 45178644
N-[[1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]quinoline-8-sulfonamide
CID 45210111
N-[[(3R)-1-[(2-hydroxyphenyl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide
CID 42514082
N-[[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl]quinoline-8-sulfonamide
CID 72878212
N-methyl-1-(1-quinolin-8-ylsulfonylpiperidin-3-yl)methanamine
CID 119960917
N-[[(3R)-1-[(8-methylquinolin-5-yl)methyl]piperidin-3-yl]methyl]methanesulfonamide
CID 95218558
N-[2-(4-methylpiperidin-1-yl)ethyl]quinoline-8-sulfonamide
CID 5053869
N-[[(2S)-oxolan-2-yl]methyl]quinoline-8-sulfonamide
CID 704975
N-methyl-1-(1-quinolin-8-ylsulfonylpyrrolidin-3-yl)methanamine
CID 119977492
N-cycloheptyl-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 20880566
4-methoxy-N-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 42520803
N-(2-fluorophenyl)-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]propanamide
CID 45194818

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide?
The IUPAC name of N-[[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide (CID 42193690) is N-[[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide is CSc1ncc(CN2CCC[C@H](CNS(=O)(=O)c3cccc4cccnc34)C2)cn1.
What is the InChIKey of N-[[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide?
The InChIKey is ZOBAVGHJBWXCPZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-29-21-23-11-17(12-24-21)15-26-10-4-5-16(14-26)13-25-30(27,28)19-8-2-6-18-7-3-9-22-20(18)19/h2-3,6-9,11-12,16,25H,4-5,10,13-15H2,1H3/t16-/m1/s1.
What are the key properties of N-[[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide?
N-[[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide has a molecular weight of 443.60 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide is sourced from PubChem (CID 42193690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).