5-(2-methoxy-5-methylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C16H23N5O3S — CID 169374870

IUPAC5-(2-methoxy-5-methylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCOc1ccc(S(C)(=O)=O)cc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C16H23N5O3S/c1-24-13-7-6-11(25(2,22)23)10-12(13)21-15(18)19-14(17)20-16(21)8-4-3-5-9-16/h6-7,10H,3-5,8-9H2,1-2H3,(H4,17,18,19,20)
InChIKeyGBDVYSKVABRSJK-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.21
Rot. Bonds3

About 5-(2-methoxy-5-methylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(2-methoxy-5-methylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169374870) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is 5-(2-methoxy-5-methylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-(2-methoxy-5-methylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169374870
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC Name5-(2-methoxy-5-methylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCOc1ccc(S(C)(=O)=O)cc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C16H23N5O3S/c1-24-13-7-6-11(25(2,22)23)10-12(13)21-15(18)19-14(17)20-16(21)8-4-3-5-9-16/h6-7,10H,3-5,8-9H2,1-2H3,(H4,17,18,19,20)
InChIKeyGBDVYSKVABRSJK-UHFFFAOYSA-N
XLogP1.21
TPSA123.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(5-tert-butyl-2-methoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378128
5-[3,5-bis(methylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376370
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenethiol
CID 169376348
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzenesulfonic acid
CID 169374980
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methoxybenzenesulfonic acid
CID 169376953
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 169376910
5-(4-chloro-3-methoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373756
5-(4-methoxy-3-phenylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374737
(4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone
CID 169374258
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dimethylphenol
CID 169375793
5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377380
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxy-5-phenylbenzenesulfonic acid
CID 169376891

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-5-methylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-(2-methoxy-5-methylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169374870) is 5-(2-methoxy-5-methylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-(2-methoxy-5-methylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-(2-methoxy-5-methylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is COc1ccc(S(C)(=O)=O)cc1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of 5-(2-methoxy-5-methylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is GBDVYSKVABRSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3S/c1-24-13-7-6-11(25(2,22)23)10-12(13)21-15(18)19-14(17)20-16(21)8-4-3-5-9-16/h6-7,10H,3-5,8-9H2,1-2H3,(H4,17,18,19,20).
What are the key properties of 5-(2-methoxy-5-methylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-(2-methoxy-5-methylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 365.46 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-5-methylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169374870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).