5-[3,5-bis(methylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C16H23N5O4S2 — CID 169376370

IUPAC5-[3,5-bis(methylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCS(=O)(=O)c1cc(N2C(N)=NC(N)=NC23CCCCC3)cc(S(C)(=O)=O)c1
InChIInChI=1S/C16H23N5O4S2/c1-26(22,23)12-8-11(9-13(10-12)27(2,24)25)21-15(18)19-14(17)20-16(21)6-4-3-5-7-16/h8-10H,3-7H2,1-2H3,(H4,17,18,19,20)
InChIKeyUIOGWJJOQFBANP-UHFFFAOYSA-N
MW413.53 g/mol
LogP0.60
Rot. Bonds3

About 5-[3,5-bis(methylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[3,5-bis(methylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169376370) has the molecular formula C16H23N5O4S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 5-[3,5-bis(methylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[3,5-bis(methylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169376370
Molecular FormulaC16H23N5O4S2
Molecular Weight413.53 g/mol
Exact Mass413.12
IUPAC Name5-[3,5-bis(methylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCS(=O)(=O)c1cc(N2C(N)=NC(N)=NC23CCCCC3)cc(S(C)(=O)=O)c1
InChIInChI=1S/C16H23N5O4S2/c1-26(22,23)12-8-11(9-13(10-12)27(2,24)25)21-15(18)19-14(17)20-16(21)6-4-3-5-7-16/h8-10H,3-7H2,1-2H3,(H4,17,18,19,20)
InChIKeyUIOGWJJOQFBANP-UHFFFAOYSA-N
XLogP0.60
TPSA148.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375908
5-(2-methoxy-5-methylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374870
1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone
CID 169376461
2,6-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenol
CID 169378221
5-phenyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 2843847
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea
CID 169373598
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 169376691
5-[4-(4-methylphenyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375974
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-methylphenol
CID 169378253
2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid
CID 169378350
[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanesulfonamide
CID 169374573
5-(3,5-difluoro-4-propan-2-yloxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377670

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(methylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[3,5-bis(methylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169376370) is 5-[3,5-bis(methylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[3,5-bis(methylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[3,5-bis(methylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is CS(=O)(=O)c1cc(N2C(N)=NC(N)=NC23CCCCC3)cc(S(C)(=O)=O)c1.
What is the InChIKey of 5-[3,5-bis(methylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is UIOGWJJOQFBANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4S2/c1-26(22,23)12-8-11(9-13(10-12)27(2,24)25)21-15(18)19-14(17)20-16(21)6-4-3-5-7-16/h8-10H,3-7H2,1-2H3,(H4,17,18,19,20).
What are the key properties of 5-[3,5-bis(methylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[3,5-bis(methylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 413.53 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(methylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169376370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).