3-[3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane

C29H41ClN4O4S2 — CID 46202740

IUPAC3-[3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCCCC1CCCS(=O)(=O)N1CCC2(CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C29H41ClN4O4S2/c1-24-6-4-9-27(30)28(24)40(37,38)34-18-3-2-7-26(34)8-5-23-39(35,36)33-21-14-29(15-22-33)12-19-32(20-13-29)25-10-16-31-17-11-25/h4,6,9-11,16-17,26H,2-3,5,7-8,12-15,18-23H2,1H3
InChIKeyPCSZTDNBGJGCRY-UHFFFAOYSA-N
MW609.26 g/mol
LogP5.08
Rot. Bonds8

About 3-[3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane

3-[3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane (PubChem CID 46202740) has the molecular formula C29H41ClN4O4S2 and a molecular weight of 609.26 g/mol. Its IUPAC name is 3-[3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
PubChem CID46202740
Molecular FormulaC29H41ClN4O4S2
Molecular Weight609.26 g/mol
Exact Mass608.23
IUPAC Name3-[3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCCCC1CCCS(=O)(=O)N1CCC2(CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C29H41ClN4O4S2/c1-24-6-4-9-27(30)28(24)40(37,38)34-18-3-2-7-26(34)8-5-23-39(35,36)33-21-14-29(15-22-33)12-19-32(20-13-29)25-10-16-31-17-11-25/h4,6,9-11,16-17,26H,2-3,5,7-8,12-15,18-23H2,1H3
InChIKeyPCSZTDNBGJGCRY-UHFFFAOYSA-N
XLogP5.08
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.26
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[1-(4-methylnaphthalen-1-yl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
CID 66754387
(1S,5S)-8-[1-[3-[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 46203068
1-[3-[(2R)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 46204353
1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 66754918
3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propan-1-ol
CID 59367770
1-[3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)propylsulfonyl]-4-pyridin-4-ylpiperazine
CID 68603377
1-(2-chloro-6-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 59367764
4-[1-[3-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine
CID 66755190
[1-(2,6-dichlorophenyl)sulfonylazepan-2-yl]methanol
CID 116636713
(1S,5R)-8-[1-[3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 68602953
2-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-6-methylbenzenesulfonamide
CID 66700741
2-chloro-N-[2,2-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,3-dihydroinden-1-yl]-6-methylbenzenesulfonamide
CID 66701179

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-[3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane (CID 46202740) is 3-[3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-[3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-[3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane is Cc1cccc(Cl)c1S(=O)(=O)N1CCCCC1CCCS(=O)(=O)N1CCC2(CCN(c3ccncc3)CC2)CC1.
What is the InChIKey of 3-[3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
The InChIKey is PCSZTDNBGJGCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClN4O4S2/c1-24-6-4-9-27(30)28(24)40(37,38)34-18-3-2-7-26(34)8-5-23-39(35,36)33-21-14-29(15-22-33)12-19-32(20-13-29)25-10-16-31-17-11-25/h4,6,9-11,16-17,26H,2-3,5,7-8,12-15,18-23H2,1H3.
What are the key properties of 3-[3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
3-[3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane has a molecular weight of 609.26 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 46202740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).