2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid

C14H18ClN5O3S — CID 169378350

IUPAC2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid
SMILESNC1=NC2(CCCCC2)N(c2ccc(Cl)c(S(=O)(=O)O)c2)C(N)=N1
InChIInChI=1S/C14H18ClN5O3S/c15-10-5-4-9(8-11(10)24(21,22)23)20-13(17)18-12(16)19-14(20)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,21,22,23)(H4,16,17,18,19)
InChIKeyUCXDCTBTETWERJ-UHFFFAOYSA-N
MW371.85 g/mol
LogP1.70
Rot. Bonds2

About 2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid

2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid (PubChem CID 169378350) has the molecular formula C14H18ClN5O3S and a molecular weight of 371.85 g/mol. Its IUPAC name is 2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid
PubChem CID169378350
Molecular FormulaC14H18ClN5O3S
Molecular Weight371.85 g/mol
Exact Mass371.08
IUPAC Name2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid
SMILESNC1=NC2(CCCCC2)N(c2ccc(Cl)c(S(=O)(=O)O)c2)C(N)=N1
InChIInChI=1S/C14H18ClN5O3S/c15-10-5-4-9(8-11(10)24(21,22)23)20-13(17)18-12(16)19-14(20)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,21,22,23)(H4,16,17,18,19)
InChIKeyUCXDCTBTETWERJ-UHFFFAOYSA-N
XLogP1.70
TPSA134.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid
CID 169376957
5-(4-chloro-3-methoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373756
2,6-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenol
CID 169378221
2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide
CID 169374272
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid
CID 169376707
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-methylphenol
CID 169378253
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methoxybenzenesulfonic acid
CID 169376953
5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375908
5-(2,3-dihydro-1H-inden-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373872
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorobenzoic acid
CID 169373660
2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169376493
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea
CID 169373598

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid?
The IUPAC name of 2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid (CID 169378350) is 2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid.
What is the SMILES notation for 2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid?
The canonical SMILES for 2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid is NC1=NC2(CCCCC2)N(c2ccc(Cl)c(S(=O)(=O)O)c2)C(N)=N1.
What is the InChIKey of 2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid?
The InChIKey is UCXDCTBTETWERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O3S/c15-10-5-4-9(8-11(10)24(21,22)23)20-13(17)18-12(16)19-14(20)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,21,22,23)(H4,16,17,18,19).
What are the key properties of 2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid?
2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid has a molecular weight of 371.85 g/mol, XLogP of 1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid is sourced from PubChem (CID 169378350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).