2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(2H-tetrazol-5-yl)benzenesulfonamide

C15H19ClN10O2S — CID 169373910

IUPAC2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNC1=NC2(CCCCC2)N(c2cc(Cl)c(S(N)(=O)=O)cc2-c2nn[nH]n2)C(N)=N1
InChIInChI=1S/C15H19ClN10O2S/c16-9-7-10(8(12-22-24-25-23-12)6-11(9)29(19,27)28)26-14(18)20-13(17)21-15(26)4-2-1-3-5-15/h6-7H,1-5H2,(H2,19,27,28)(H4,17,18,20,21)(H,22,23,24,25)
InChIKeyFTTTVLDPPQZFCH-UHFFFAOYSA-N
MW438.91 g/mol
LogP0.28
Rot. Bonds3

About 2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(2H-tetrazol-5-yl)benzenesulfonamide

2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 169373910) has the molecular formula C15H19ClN10O2S and a molecular weight of 438.91 g/mol. Its IUPAC name is 2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID169373910
Molecular FormulaC15H19ClN10O2S
Molecular Weight438.91 g/mol
Exact Mass438.11
IUPAC Name2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNC1=NC2(CCCCC2)N(c2cc(Cl)c(S(N)(=O)=O)cc2-c2nn[nH]n2)C(N)=N1
InChIInChI=1S/C15H19ClN10O2S/c16-9-7-10(8(12-22-24-25-23-12)6-11(9)29(19,27)28)26-14(18)20-13(17)21-15(26)4-2-1-3-5-15/h6-7H,1-5H2,(H2,19,27,28)(H4,17,18,20,21)(H,22,23,24,25)
InChIKeyFTTTVLDPPQZFCH-UHFFFAOYSA-N
XLogP0.28
TPSA194.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(2H-tetrazol-5-yl)benzenesulfonamide (CID 169373910) is 2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(2H-tetrazol-5-yl)benzenesulfonamide is NC1=NC2(CCCCC2)N(c2cc(Cl)c(S(N)(=O)=O)cc2-c2nn[nH]n2)C(N)=N1.
What is the InChIKey of 2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is FTTTVLDPPQZFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN10O2S/c16-9-7-10(8(12-22-24-25-23-12)6-11(9)29(19,27)28)26-14(18)20-13(17)21-15(26)4-2-1-3-5-15/h6-7H,1-5H2,(H2,19,27,28)(H4,17,18,20,21)(H,22,23,24,25).
What are the key properties of 2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(2H-tetrazol-5-yl)benzenesulfonamide?
2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 438.91 g/mol, XLogP of 0.28, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 169373910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).