3-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyridine-2-carbaldehyde

C21H14BrN5O3S — CID 58382317

IUPAC3-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyridine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(Br)nc(-c4cccnc4C=O)n23)cc1
InChIInChI=1S/C21H14BrN5O3S/c1-13-4-6-14(7-5-13)31(29,30)26-10-8-17-21(26)24-11-18-19(22)25-20(27(17)18)15-3-2-9-23-16(15)12-28/h2-12H,1H3
InChIKeyGJGMTJWWOIBNHO-UHFFFAOYSA-N
MW496.35 g/mol
LogP3.87
Rot. Bonds4

About 3-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyridine-2-carbaldehyde

3-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyridine-2-carbaldehyde (PubChem CID 58382317) has the molecular formula C21H14BrN5O3S and a molecular weight of 496.35 g/mol. Its IUPAC name is 3-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name3-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyridine-2-carbaldehyde
PubChem CID58382317
Molecular FormulaC21H14BrN5O3S
Molecular Weight496.35 g/mol
Exact Mass495.00
IUPAC Name3-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyridine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(Br)nc(-c4cccnc4C=O)n23)cc1
InChIInChI=1S/C21H14BrN5O3S/c1-13-4-6-14(7-5-13)31(29,30)26-10-8-17-21(26)24-11-18-19(22)25-20(27(17)18)15-3-2-9-23-16(15)12-28/h2-12H,1H3
InChIKeyGJGMTJWWOIBNHO-UHFFFAOYSA-N
XLogP3.87
TPSA99.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyridine-2-carbaldehyde?
The IUPAC name of 3-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyridine-2-carbaldehyde (CID 58382317) is 3-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyridine-2-carbaldehyde.
What is the SMILES notation for 3-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyridine-2-carbaldehyde?
The canonical SMILES for 3-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyridine-2-carbaldehyde is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(Br)nc(-c4cccnc4C=O)n23)cc1.
What is the InChIKey of 3-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyridine-2-carbaldehyde?
The InChIKey is GJGMTJWWOIBNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN5O3S/c1-13-4-6-14(7-5-13)31(29,30)26-10-8-17-21(26)24-11-18-19(22)25-20(27(17)18)15-3-2-9-23-16(15)12-28/h2-12H,1H3.
What are the key properties of 3-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyridine-2-carbaldehyde?
3-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyridine-2-carbaldehyde has a molecular weight of 496.35 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyridine-2-carbaldehyde is sourced from PubChem (CID 58382317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).