4-(7,9-diamino-6,8,10-triazaspiro[4.5]deca-6,8-dien-10-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide

C16H19N7O2S2 — CID 170453995

IUPAC4-(7,9-diamino-6,8,10-triazaspiro[4.5]deca-6,8-dien-10-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNC1=NC2(CCCC2)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(N)=N1
InChIInChI=1S/C16H19N7O2S2/c17-13-20-14(18)23(16(21-13)7-1-2-8-16)11-3-5-12(6-4-11)27(24,25)22-15-19-9-10-26-15/h3-6,9-10H,1-2,7-8H2,(H,19,22)(H4,17,18,20,21)
InChIKeyGRYUXQYMEZGPFR-UHFFFAOYSA-N
MW405.51 g/mol
LogP1.66
Rot. Bonds4

About 4-(7,9-diamino-6,8,10-triazaspiro[4.5]deca-6,8-dien-10-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-(7,9-diamino-6,8,10-triazaspiro[4.5]deca-6,8-dien-10-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 170453995) has the molecular formula C16H19N7O2S2 and a molecular weight of 405.51 g/mol. Its IUPAC name is 4-(7,9-diamino-6,8,10-triazaspiro[4.5]deca-6,8-dien-10-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(7,9-diamino-6,8,10-triazaspiro[4.5]deca-6,8-dien-10-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID170453995
Molecular FormulaC16H19N7O2S2
Molecular Weight405.51 g/mol
Exact Mass405.10
IUPAC Name4-(7,9-diamino-6,8,10-triazaspiro[4.5]deca-6,8-dien-10-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNC1=NC2(CCCC2)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(N)=N1
InChIInChI=1S/C16H19N7O2S2/c17-13-20-14(18)23(16(21-13)7-1-2-8-16)11-3-5-12(6-4-11)27(24,25)22-15-19-9-10-26-15/h3-6,9-10H,1-2,7-8H2,(H,19,22)(H4,17,18,20,21)
InChIKeyGRYUXQYMEZGPFR-UHFFFAOYSA-N
XLogP1.66
TPSA139.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea
CID 169373598
4-(2,5-dihydroxypyrrol-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 54037138
4-[3-(aminomethyl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465914
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 169376691
4-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466340
4-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 980635
4-(3-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466120
5-[4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374159
1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid
CID 115914201
4-[(3S)-2-oxo-3-pyrrolidin-1-ylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 88538161
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465896
[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azanium tetrafluoroborate
CID 139204733

Frequently Asked Questions

What is the IUPAC name of 4-(7,9-diamino-6,8,10-triazaspiro[4.5]deca-6,8-dien-10-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 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) is 4-(7,9-diamino-6,8,10-triazaspiro[4.5]deca-6,8-dien-10-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(7,9-diamino-6,8,10-triazaspiro[4.5]deca-6,8-dien-10-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(7,9-diamino-6,8,10-triazaspiro[4.5]deca-6,8-dien-10-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide is NC1=NC2(CCCC2)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(N)=N1.
What is the InChIKey of 4-(7,9-diamino-6,8,10-triazaspiro[4.5]deca-6,8-dien-10-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is GRYUXQYMEZGPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2S2/c17-13-20-14(18)23(16(21-13)7-1-2-8-16)11-3-5-12(6-4-11)27(24,25)22-15-19-9-10-26-15/h3-6,9-10H,1-2,7-8H2,(H,19,22)(H4,17,18,20,21).
What are the key properties of 4-(7,9-diamino-6,8,10-triazaspiro[4.5]deca-6,8-dien-10-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-(7,9-diamino-6,8,10-triazaspiro[4.5]deca-6,8-dien-10-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 405.51 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,9-diamino-6,8,10-triazaspiro[4.5]deca-6,8-dien-10-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 170453995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).