4-acetyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide;4-(1-aminoethyl)-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide

C38H31Cl2N11O5S2 — CID 159849168

IUPAC4-acetyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide;4-(1-aminoethyl)-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1.CC(N)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1
InChIInChI=1S/C19H17ClN6O2S.C19H14ClN5O3S/c1-12(21)13-4-7-15(8-5-13)29(27,28)24-16-9-6-14(20)11-18(16)26-17-3-2-10-22-19(17)23-25-26;1-12(26)13-4-7-15(8-5-13)29(27,28)23-16-9-6-14(20)11-18(16)25-17-3-2-10-21-19(17)22-24-25/h2-12,24H,21H2,1H3;2-11,23H,1H3
InChIKeyNPRYUPURXJQUSX-UHFFFAOYSA-N
MW856.78 g/mol
LogP6.76
Rot. Bonds10

About 4-acetyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide;4-(1-aminoethyl)-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide

4-acetyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide;4-(1-aminoethyl)-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide (PubChem CID 159849168) has the molecular formula C38H31Cl2N11O5S2 and a molecular weight of 856.78 g/mol. Its IUPAC name is 4-acetyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide;4-(1-aminoethyl)-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide;4-(1-aminoethyl)-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide
PubChem CID159849168
Molecular FormulaC38H31Cl2N11O5S2
Molecular Weight856.78 g/mol
Exact Mass855.13
IUPAC Name4-acetyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide;4-(1-aminoethyl)-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1.CC(N)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1
InChIInChI=1S/C19H17ClN6O2S.C19H14ClN5O3S/c1-12(21)13-4-7-15(8-5-13)29(27,28)24-16-9-6-14(20)11-18(16)26-17-3-2-10-22-19(17)23-25-26;1-12(26)13-4-7-15(8-5-13)29(27,28)23-16-9-6-14(20)11-18(16)25-17-3-2-10-21-19(17)22-24-25/h2-12,24H,21H2,1H3;2-11,23H,1H3
InChIKeyNPRYUPURXJQUSX-UHFFFAOYSA-N
XLogP6.76
TPSA222.63 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.78
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 4-acetyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide;4-(1-aminoethyl)-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide;4-(1-aminoethyl)-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide;4-(1-aminoethyl)-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide (CID 159849168) is 4-acetyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide;4-(1-aminoethyl)-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide;4-(1-aminoethyl)-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide;4-(1-aminoethyl)-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1.CC(N)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1.
What is the InChIKey of 4-acetyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide;4-(1-aminoethyl)-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide?
The InChIKey is NPRYUPURXJQUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2S.C19H14ClN5O3S/c1-12(21)13-4-7-15(8-5-13)29(27,28)24-16-9-6-14(20)11-18(16)26-17-3-2-10-22-19(17)23-25-26;1-12(26)13-4-7-15(8-5-13)29(27,28)23-16-9-6-14(20)11-18(16)25-17-3-2-10-21-19(17)22-24-25/h2-12,24H,21H2,1H3;2-11,23H,1H3.
What are the key properties of 4-acetyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide;4-(1-aminoethyl)-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide?
4-acetyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide;4-(1-aminoethyl)-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide has a molecular weight of 856.78 g/mol, XLogP of 6.76, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide;4-(1-aminoethyl)-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 159849168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).