10-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine

C21H16ClN5O3S2 — CID 18590229

IUPAC10-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCOc1ccc(CNc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccsc23)cc1
InChIInChI=1S/C21H16ClN5O3S2/c1-30-15-6-2-13(3-7-15)12-23-19-18-17(10-11-31-18)27-20(24-19)21(25-26-27)32(28,29)16-8-4-14(22)5-9-16/h2-11H,12H2,1H3,(H,23,24)
InChIKeyHSLBTJDKGUABFX-UHFFFAOYSA-N
MW485.98 g/mol
LogP4.45
Rot. Bonds6

About 10-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine

10-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (PubChem CID 18590229) has the molecular formula C21H16ClN5O3S2 and a molecular weight of 485.98 g/mol. Its IUPAC name is 10-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-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-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
PubChem CID18590229
Molecular FormulaC21H16ClN5O3S2
Molecular Weight485.98 g/mol
Exact Mass485.04
IUPAC Name10-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCOc1ccc(CNc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccsc23)cc1
InChIInChI=1S/C21H16ClN5O3S2/c1-30-15-6-2-13(3-7-15)12-23-19-18-17(10-11-31-18)27-20(24-19)21(25-26-27)32(28,29)16-8-4-14(22)5-9-16/h2-11H,12H2,1H3,(H,23,24)
InChIKeyHSLBTJDKGUABFX-UHFFFAOYSA-N
XLogP4.45
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 10-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-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-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-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-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (CID 18590229) is 10-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-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-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-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-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is COc1ccc(CNc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccsc23)cc1.
What is the InChIKey of 10-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-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 HSLBTJDKGUABFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O3S2/c1-30-15-6-2-13(3-7-15)12-23-19-18-17(10-11-31-18)27-20(24-19)21(25-26-27)32(28,29)16-8-4-14(22)5-9-16/h2-11H,12H2,1H3,(H,23,24).
What are the key properties of 10-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
10-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-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 485.98 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-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 18590229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).