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

C24H23N5O2S2 — CID 18559284

IUPACN-(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
SMILESCc1cc(C)cc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccsc23)c1
InChIInChI=1S/C24H23N5O2S2/c1-14(2)17-5-7-19(8-6-17)33(30,31)24-23-26-22(25-18-12-15(3)11-16(4)13-18)21-20(9-10-32-21)29(23)28-27-24/h5-14H,1-4H3,(H,25,26)
InChIKeyTWIDDOVZGPWSPG-UHFFFAOYSA-N
MW477.62 g/mol
LogP5.66
Rot. Bonds5

About 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

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 (PubChem CID 18559284) has the molecular formula C24H23N5O2S2 and a molecular weight of 477.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID18559284
Molecular FormulaC24H23N5O2S2
Molecular Weight477.62 g/mol
Exact Mass477.13
IUPAC NameN-(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
SMILESCc1cc(C)cc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccsc23)c1
InChIInChI=1S/C24H23N5O2S2/c1-14(2)17-5-7-19(8-6-17)33(30,31)24-23-26-22(25-18-12-15(3)11-16(4)13-18)21-20(9-10-32-21)29(23)28-27-24/h5-14H,1-4H3,(H,25,26)
InChIKeyTWIDDOVZGPWSPG-UHFFFAOYSA-N
XLogP5.66
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.62
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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
N-[(4-chlorophenyl)methyl]-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 20901174
N-methyl-10-(4-methylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 70259273
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
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-(oxolan-2-ylmethyl)-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 20901175
N-(2-methoxyphenyl)-10-(4-methylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18560194
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
7-chloro-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 16956287
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccsc23)c1.
What is the InChIKey of 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?
The InChIKey is TWIDDOVZGPWSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S2/c1-14(2)17-5-7-19(8-6-17)33(30,31)24-23-26-22(25-18-12-15(3)11-16(4)13-18)21-20(9-10-32-21)29(23)28-27-24/h5-14H,1-4H3,(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 477.62 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18559284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).