2-[7-[(4-chlorophenyl)methyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid

C20H19ClN2O4S — CID 11430048

IUPAC2-[7-[(4-chlorophenyl)methyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid
SMILESCS(=O)(=O)c1cncc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3
InChIInChI=1S/C20H19ClN2O4S/c1-28(26,27)17-10-22-9-16-15-7-4-13(8-18(24)25)19(15)23(20(16)17)11-12-2-5-14(21)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,24,25)
InChIKeyHYELXHVWRMSXQQ-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.65
Rot. Bonds5

About 2-[7-[(4-chlorophenyl)methyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid

2-[7-[(4-chlorophenyl)methyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid (PubChem CID 11430048) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is 2-[7-[(4-chlorophenyl)methyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(4-chlorophenyl)methyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid
PubChem CID11430048
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name2-[7-[(4-chlorophenyl)methyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid
SMILESCS(=O)(=O)c1cncc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3
InChIInChI=1S/C20H19ClN2O4S/c1-28(26,27)17-10-22-9-16-15-7-4-13(8-18(24)25)19(15)23(20(16)17)11-12-2-5-14(21)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,24,25)
InChIKeyHYELXHVWRMSXQQ-UHFFFAOYSA-N
XLogP3.65
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[7-[(4-chlorophenyl)methyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-chlorophenyl)methyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid?
The IUPAC name of 2-[7-[(4-chlorophenyl)methyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid (CID 11430048) is 2-[7-[(4-chlorophenyl)methyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid.
What is the SMILES notation for 2-[7-[(4-chlorophenyl)methyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid?
The canonical SMILES for 2-[7-[(4-chlorophenyl)methyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid is CS(=O)(=O)c1cncc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3.
What is the InChIKey of 2-[7-[(4-chlorophenyl)methyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid?
The InChIKey is HYELXHVWRMSXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-28(26,27)17-10-22-9-16-15-7-4-13(8-18(24)25)19(15)23(20(16)17)11-12-2-5-14(21)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,24,25).
What are the key properties of 2-[7-[(4-chlorophenyl)methyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid?
2-[7-[(4-chlorophenyl)methyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid has a molecular weight of 418.90 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-chlorophenyl)methyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid is sourced from PubChem (CID 11430048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).