2-(2,5-dimethoxyphenyl)sulfonyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane

C23H31N3O4S — CID 155877342

IUPAC2-(2,5-dimethoxyphenyl)sulfonyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCCC3(CCCN(Cc4cccnc4)C3)C2)c1
InChIInChI=1S/C23H31N3O4S/c1-29-20-7-8-21(30-2)22(14-20)31(27,28)26-13-5-10-23(18-26)9-4-12-25(17-23)16-19-6-3-11-24-15-19/h3,6-8,11,14-15H,4-5,9-10,12-13,16-18H2,1-2H3
InChIKeyDJITVUGMDBMTHI-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.17
Rot. Bonds6

About 2-(2,5-dimethoxyphenyl)sulfonyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane

2-(2,5-dimethoxyphenyl)sulfonyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane (PubChem CID 155877342) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)sulfonyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)sulfonyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane
PubChem CID155877342
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name2-(2,5-dimethoxyphenyl)sulfonyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCCC3(CCCN(Cc4cccnc4)C3)C2)c1
InChIInChI=1S/C23H31N3O4S/c1-29-20-7-8-21(30-2)22(14-20)31(27,28)26-13-5-10-23(18-26)9-4-12-25(17-23)16-19-6-3-11-24-15-19/h3,6-8,11,14-15H,4-5,9-10,12-13,16-18H2,1-2H3
InChIKeyDJITVUGMDBMTHI-UHFFFAOYSA-N
XLogP3.17
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethoxyphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine
CID 51307414
(5R)-9-[(3-methoxyphenyl)methyl]-2-(4-methoxyphenyl)sulfonyl-2,9-diazaspiro[4.5]decane
CID 97482730
(5S)-2-(4-fluorophenyl)sulfonyl-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane
CID 97482676
(3,5-dimethoxyphenyl)-[(5R)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 95208822
1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871378
8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155845530
5-ethyl-2-methoxy-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16887983
[1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777963
4-methoxy-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46469585
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-(pyridin-3-ylmethoxy)benzamide
CID 39300329
(5S)-2-(2-methoxyethyl)-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97489875
9-(3-phenylpropyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 45227788

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)sulfonyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane?
The IUPAC name of 2-(2,5-dimethoxyphenyl)sulfonyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane (CID 155877342) is 2-(2,5-dimethoxyphenyl)sulfonyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)sulfonyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)sulfonyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane is COc1ccc(OC)c(S(=O)(=O)N2CCCC3(CCCN(Cc4cccnc4)C3)C2)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)sulfonyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane?
The InChIKey is DJITVUGMDBMTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-29-20-7-8-21(30-2)22(14-20)31(27,28)26-13-5-10-23(18-26)9-4-12-25(17-23)16-19-6-3-11-24-15-19/h3,6-8,11,14-15H,4-5,9-10,12-13,16-18H2,1-2H3.
What are the key properties of 2-(2,5-dimethoxyphenyl)sulfonyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane?
2-(2,5-dimethoxyphenyl)sulfonyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane has a molecular weight of 445.59 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)sulfonyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 155877342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).