4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2-phenylethyl)benzenesulfonamide

C22H28N6O2S — CID 169375961

IUPAC4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2-phenylethyl)benzenesulfonamide
SMILESNC1=NC2(CCCCC2)N(c2ccc(S(=O)(=O)NCCc3ccccc3)cc2)C(N)=N1
InChIInChI=1S/C22H28N6O2S/c23-20-26-21(24)28(22(27-20)14-5-2-6-15-22)18-9-11-19(12-10-18)31(29,30)25-16-13-17-7-3-1-4-8-17/h1,3-4,7-12,25H,2,5-6,13-16H2,(H4,23,24,26,27)
InChIKeyTWJAJWLVFSOUGF-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.32
Rot. Bonds6

About 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2-phenylethyl)benzenesulfonamide

4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 169375961) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2-phenylethyl)benzenesulfonamide
PubChem CID169375961
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2-phenylethyl)benzenesulfonamide
SMILESNC1=NC2(CCCCC2)N(c2ccc(S(=O)(=O)NCCc3ccccc3)cc2)C(N)=N1
InChIInChI=1S/C22H28N6O2S/c23-20-26-21(24)28(22(27-20)14-5-2-6-15-22)18-9-11-19(12-10-18)31(29,30)25-16-13-17-7-3-1-4-8-17/h1,3-4,7-12,25H,2,5-6,13-16H2,(H4,23,24,26,27)
InChIKeyTWJAJWLVFSOUGF-UHFFFAOYSA-N
XLogP2.32
TPSA126.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide
CID 169374580
4-hydrazinyl-N-(2-phenylethyl)benzenesulfonamide
CID 43454992
4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 22695565
4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid
CID 169377884
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid
CID 169376957
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(4-hydroxyphenyl)benzenesulfonamide
CID 169376904
4-N-cyclohexyl-1-N-(2-phenylethyl)benzene-1,4-disulfonamide
CID 1429121
4-(benzenesulfonamido)-N-(2-phenylethyl)benzenesulfonamide
CID 5222462
10-(4-ethoxyphenyl)-6,8,10-triazaspiro[4.5]deca-6,8-diene-7,9-diamine;hydrochloride
CID 126460073
N-(1,3-benzothiazol-2-yl)-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzamide
CID 169376331
N-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propyl]benzenesulfonamide
CID 162662950
5-(2-propan-2-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378039

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2-phenylethyl)benzenesulfonamide (CID 169375961) is 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2-phenylethyl)benzenesulfonamide is NC1=NC2(CCCCC2)N(c2ccc(S(=O)(=O)NCCc3ccccc3)cc2)C(N)=N1.
What is the InChIKey of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is TWJAJWLVFSOUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c23-20-26-21(24)28(22(27-20)14-5-2-6-15-22)18-9-11-19(12-10-18)31(29,30)25-16-13-17-7-3-1-4-8-17/h1,3-4,7-12,25H,2,5-6,13-16H2,(H4,23,24,26,27).
What are the key properties of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2-phenylethyl)benzenesulfonamide?
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 440.57 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 169375961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).