3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane

C25H37ClN4O3S — CID 69439048

IUPAC3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCC2(CCN(Cc3ccccc3OCC(C)C)CC2)CC1
InChIInChI=1S/C25H37ClN4O3S/c1-19(2)18-33-22-8-6-5-7-21(22)17-29-13-9-25(10-14-29)11-15-30(16-12-25)34(31,32)23-20(3)27-28(4)24(23)26/h5-8,19H,9-18H2,1-4H3
InChIKeyQVMRKQNITDTDRY-UHFFFAOYSA-N
MW509.12 g/mol
LogP4.48
Rot. Bonds7

About 3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane

3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 69439048) has the molecular formula C25H37ClN4O3S and a molecular weight of 509.12 g/mol. Its IUPAC name is 3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane
PubChem CID69439048
Molecular FormulaC25H37ClN4O3S
Molecular Weight509.12 g/mol
Exact Mass508.23
IUPAC Name3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCC2(CCN(Cc3ccccc3OCC(C)C)CC2)CC1
InChIInChI=1S/C25H37ClN4O3S/c1-19(2)18-33-22-8-6-5-7-21(22)17-29-13-9-25(10-14-29)11-15-30(16-12-25)34(31,32)23-20(3)27-28(4)24(23)26/h5-8,19H,9-18H2,1-4H3
InChIKeyQVMRKQNITDTDRY-UHFFFAOYSA-N
XLogP4.48
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.12
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dimethyl-5-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]-1,3-thiazole
CID 69437672
3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane
CID 69426398
4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid
CID 69427589
9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(3-nitrophenyl)sulfonyl-3,9-diazaspiro[5.5]undecane
CID 69427530
(4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 69427957
7-(4-chlorophenyl)sulfonyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[4.5]decane
CID 69428173
N-tert-butyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 69430181
2-(4-chlorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 69429885
1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(3-chlorophenyl)methyl]piperazine
CID 55907011
(2E,4E)-6-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexa-2,4-dienoic acid
CID 87835502
[7-[[2-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-pyridin-2-ylmethanone
CID 69428746
[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-quinolin-2-ylmethanone
CID 69425001

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane (CID 69439048) is 3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane is Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCC2(CCN(Cc3ccccc3OCC(C)C)CC2)CC1.
What is the InChIKey of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is QVMRKQNITDTDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN4O3S/c1-19(2)18-33-22-8-6-5-7-21(22)17-29-13-9-25(10-14-29)11-15-30(16-12-25)34(31,32)23-20(3)27-28(4)24(23)26/h5-8,19H,9-18H2,1-4H3.
What are the key properties of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane?
3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 509.12 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 69439048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).