N-butyl-3-[5-(3,4,5-trimethoxyanilino)triazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide

C23H27N7O5S — CID 11540814

IUPACN-butyl-3-[5-(3,4,5-trimethoxyanilino)triazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cccc(-n2nnc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1
InChIInChI=1S/C23H27N7O5S/c1-5-6-10-25-36(31,32)17-9-7-8-16(13-17)30-22-18(28-29-30)14-24-23(27-22)26-15-11-19(33-2)21(35-4)20(12-15)34-3/h7-9,11-14,25H,5-6,10H2,1-4H3,(H,24,26,27)
InChIKeyKNUARCXZJNHWRT-UHFFFAOYSA-N
MW513.58 g/mol
LogP3.06
Rot. Bonds11

About N-butyl-3-[5-(3,4,5-trimethoxyanilino)triazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide

N-butyl-3-[5-(3,4,5-trimethoxyanilino)triazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide (PubChem CID 11540814) has the molecular formula C23H27N7O5S and a molecular weight of 513.58 g/mol. Its IUPAC name is N-butyl-3-[5-(3,4,5-trimethoxyanilino)triazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-3-[5-(3,4,5-trimethoxyanilino)triazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide
PubChem CID11540814
Molecular FormulaC23H27N7O5S
Molecular Weight513.58 g/mol
Exact Mass513.18
IUPAC NameN-butyl-3-[5-(3,4,5-trimethoxyanilino)triazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cccc(-n2nnc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1
InChIInChI=1S/C23H27N7O5S/c1-5-6-10-25-36(31,32)17-9-7-8-16(13-17)30-22-18(28-29-30)14-24-23(27-22)26-15-11-19(33-2)21(35-4)20(12-15)34-3/h7-9,11-14,25H,5-6,10H2,1-4H3,(H,24,26,27)
InChIKeyKNUARCXZJNHWRT-UHFFFAOYSA-N
XLogP3.06
TPSA142.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[5-(3,4,5-trimethoxyanilino)triazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide?
The IUPAC name of N-butyl-3-[5-(3,4,5-trimethoxyanilino)triazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide (CID 11540814) is N-butyl-3-[5-(3,4,5-trimethoxyanilino)triazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-butyl-3-[5-(3,4,5-trimethoxyanilino)triazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-butyl-3-[5-(3,4,5-trimethoxyanilino)triazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide is CCCCNS(=O)(=O)c1cccc(-n2nnc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.
What is the InChIKey of N-butyl-3-[5-(3,4,5-trimethoxyanilino)triazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide?
The InChIKey is KNUARCXZJNHWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O5S/c1-5-6-10-25-36(31,32)17-9-7-8-16(13-17)30-22-18(28-29-30)14-24-23(27-22)26-15-11-19(33-2)21(35-4)20(12-15)34-3/h7-9,11-14,25H,5-6,10H2,1-4H3,(H,24,26,27).
What are the key properties of N-butyl-3-[5-(3,4,5-trimethoxyanilino)triazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide?
N-butyl-3-[5-(3,4,5-trimethoxyanilino)triazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide has a molecular weight of 513.58 g/mol, XLogP of 3.06, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[5-(3,4,5-trimethoxyanilino)triazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 11540814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).