[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea

C15H21N7O3S — CID 169373598

IUPAC[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea
SMILESNC(=O)NS(=O)(=O)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1
InChIInChI=1S/C15H21N7O3S/c16-12-19-13(17)22(15(20-12)8-2-1-3-9-15)10-4-6-11(7-5-10)26(24,25)21-14(18)23/h4-7H,1-3,8-9H2,(H3,18,21,23)(H4,16,17,19,20)
InChIKeyQBWYMZZWLVEGRQ-UHFFFAOYSA-N
MW379.45 g/mol
LogP0.15
Rot. Bonds3

About [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea

[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea (PubChem CID 169373598) has the molecular formula C15H21N7O3S and a molecular weight of 379.45 g/mol. Its IUPAC name is [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea.

Molecular Properties

Compound Name[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea
PubChem CID169373598
Molecular FormulaC15H21N7O3S
Molecular Weight379.45 g/mol
Exact Mass379.14
IUPAC Name[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea
SMILESNC(=O)NS(=O)(=O)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1
InChIInChI=1S/C15H21N7O3S/c16-12-19-13(17)22(15(20-12)8-2-1-3-9-15)10-4-6-11(7-5-10)26(24,25)21-14(18)23/h4-7H,1-3,8-9H2,(H3,18,21,23)(H4,16,17,19,20)
InChIKeyQBWYMZZWLVEGRQ-UHFFFAOYSA-N
XLogP0.15
TPSA169.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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
4-(7,9-diamino-6,8,10-triazaspiro[4.5]deca-6,8-dien-10-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 170453995
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 169375961
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid
CID 169376707
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-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine chloride
CID 21177168
2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid
CID 169376446
5-phenyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 2843847
5-[4-(4-methylphenyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375974
4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid
CID 169377884
5-[3,5-bis(methylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376370
2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid
CID 169378350

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)phenyl]sulfonylurea?
The IUPAC name of [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea (CID 169373598) is [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea.
What is the SMILES notation for [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea?
The canonical SMILES for [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea is NC(=O)NS(=O)(=O)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1.
What is the InChIKey of [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea?
The InChIKey is QBWYMZZWLVEGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O3S/c16-12-19-13(17)22(15(20-12)8-2-1-3-9-15)10-4-6-11(7-5-10)26(24,25)21-14(18)23/h4-7H,1-3,8-9H2,(H3,18,21,23)(H4,16,17,19,20).
What are the key properties of [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea?
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea has a molecular weight of 379.45 g/mol, XLogP of 0.15, 3 rotatable bonds, 4 hydrogen bond donors, and 8 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)phenyl]sulfonylurea is sourced from PubChem (CID 169373598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).