N-[4-[[10-(benzenesulfonyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-yl]amino]phenyl]acetamide

C21H16N6O3S2 — CID 18560551

IUPACN-[4-[[10-(benzenesulfonyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)cc1
InChIInChI=1S/C21H16N6O3S2/c1-13(28)22-14-7-9-15(10-8-14)23-19-18-17(11-12-31-18)27-20(24-19)21(25-26-27)32(29,30)16-5-3-2-4-6-16/h2-12H,1H3,(H,22,28)(H,23,24)
InChIKeyLYIOGNJSRPMMPG-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.87
Rot. Bonds5

About N-[4-[[10-(benzenesulfonyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-yl]amino]phenyl]acetamide

N-[4-[[10-(benzenesulfonyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-yl]amino]phenyl]acetamide (PubChem CID 18560551) has the molecular formula C21H16N6O3S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[4-[[10-(benzenesulfonyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[10-(benzenesulfonyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-yl]amino]phenyl]acetamide
PubChem CID18560551
Molecular FormulaC21H16N6O3S2
Molecular Weight464.53 g/mol
Exact Mass464.07
IUPAC NameN-[4-[[10-(benzenesulfonyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)cc1
InChIInChI=1S/C21H16N6O3S2/c1-13(28)22-14-7-9-15(10-8-14)23-19-18-17(11-12-31-18)27-20(24-19)21(25-26-27)32(29,30)16-5-3-2-4-6-16/h2-12H,1H3,(H,22,28)(H,23,24)
InChIKeyLYIOGNJSRPMMPG-UHFFFAOYSA-N
XLogP3.87
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[[10-(benzenesulfonyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-yl]amino]phenyl]acetamide with MolForge

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Related Compounds

10-(4-ethylphenyl)sulfonyl-N-phenyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18559972
10-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18590276
N-(3-ethylphenyl)-10-(4-ethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18559977
N-(3,5-dimethylphenyl)-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18559284
10-(4-ethylphenyl)sulfonyl-N-(3-methylphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18559973
3-(benzenesulfonyl)-N-(4-ethylphenyl)triazolo[1,5-a]quinazolin-5-amine
CID 2137376
N-(2-ethoxyphenyl)-10-(4-ethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18590281
1-[4-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone
CID 20878660
10-(2,5-dimethylphenyl)sulfonyl-N-(3-ethylphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18560066
N-cycloheptyl-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18559279
10-(3-chlorophenyl)sulfonyl-N,N-dimethyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 142757270
N-benzyl-10-(4-chlorophenyl)sulfonyl-N-ethyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18560564

Frequently Asked Questions

What is the IUPAC name of N-[4-[[10-(benzenesulfonyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[10-(benzenesulfonyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-yl]amino]phenyl]acetamide (CID 18560551) is N-[4-[[10-(benzenesulfonyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[10-(benzenesulfonyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[10-(benzenesulfonyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)cc1.
What is the InChIKey of N-[4-[[10-(benzenesulfonyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-yl]amino]phenyl]acetamide?
The InChIKey is LYIOGNJSRPMMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O3S2/c1-13(28)22-14-7-9-15(10-8-14)23-19-18-17(11-12-31-18)27-20(24-19)21(25-26-27)32(29,30)16-5-3-2-4-6-16/h2-12H,1H3,(H,22,28)(H,23,24).
What are the key properties of N-[4-[[10-(benzenesulfonyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-yl]amino]phenyl]acetamide?
N-[4-[[10-(benzenesulfonyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-yl]amino]phenyl]acetamide has a molecular weight of 464.53 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[10-(benzenesulfonyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-yl]amino]phenyl]acetamide is sourced from PubChem (CID 18560551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).