10-(3-chlorophenyl)sulfonyl-N-(2-phenylethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine

C21H16ClN5O2S2 — CID 18591266

IUPAC10-(3-chlorophenyl)sulfonyl-N-(2-phenylethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESO=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NCCc1ccccc1)c1sccc12
InChIInChI=1S/C21H16ClN5O2S2/c22-15-7-4-8-16(13-15)31(28,29)21-20-24-19(23-11-9-14-5-2-1-3-6-14)18-17(10-12-30-18)27(20)26-25-21/h1-8,10,12-13H,9,11H2,(H,23,24)
InChIKeyBJGYULKADHPKAQ-UHFFFAOYSA-N
MW469.98 g/mol
LogP4.48
Rot. Bonds6

About 10-(3-chlorophenyl)sulfonyl-N-(2-phenylethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine

10-(3-chlorophenyl)sulfonyl-N-(2-phenylethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (PubChem CID 18591266) has the molecular formula C21H16ClN5O2S2 and a molecular weight of 469.98 g/mol. Its IUPAC name is 10-(3-chlorophenyl)sulfonyl-N-(2-phenylethyl)-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 Name10-(3-chlorophenyl)sulfonyl-N-(2-phenylethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
PubChem CID18591266
Molecular FormulaC21H16ClN5O2S2
Molecular Weight469.98 g/mol
Exact Mass469.04
IUPAC Name10-(3-chlorophenyl)sulfonyl-N-(2-phenylethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESO=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NCCc1ccccc1)c1sccc12
InChIInChI=1S/C21H16ClN5O2S2/c22-15-7-4-8-16(13-15)31(28,29)21-20-24-19(23-11-9-14-5-2-1-3-6-14)18-17(10-12-30-18)27(20)26-25-21/h1-8,10,12-13H,9,11H2,(H,23,24)
InChIKeyBJGYULKADHPKAQ-UHFFFAOYSA-N
XLogP4.48
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.98
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 10-(3-chlorophenyl)sulfonyl-N-(2-phenylethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(3-chlorophenyl)sulfonyl-N-(2-phenylethyl)-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 10-(3-chlorophenyl)sulfonyl-N-(2-phenylethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (CID 18591266) is 10-(3-chlorophenyl)sulfonyl-N-(2-phenylethyl)-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 10-(3-chlorophenyl)sulfonyl-N-(2-phenylethyl)-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 10-(3-chlorophenyl)sulfonyl-N-(2-phenylethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NCCc1ccccc1)c1sccc12.
What is the InChIKey of 10-(3-chlorophenyl)sulfonyl-N-(2-phenylethyl)-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 BJGYULKADHPKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2S2/c22-15-7-4-8-16(13-15)31(28,29)21-20-24-19(23-11-9-14-5-2-1-3-6-14)18-17(10-12-30-18)27(20)26-25-21/h1-8,10,12-13H,9,11H2,(H,23,24).
What are the key properties of 10-(3-chlorophenyl)sulfonyl-N-(2-phenylethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
10-(3-chlorophenyl)sulfonyl-N-(2-phenylethyl)-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 469.98 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-chlorophenyl)sulfonyl-N-(2-phenylethyl)-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 18591266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).