2-(5-chloro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4,8-tetraen-8-yl)-6-(4-chlorocyclohexyl)benzenesulfonamide

C20H18Cl2N2O2S — CID 174573514

IUPAC2-(5-chloro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4,8-tetraen-8-yl)-6-(4-chlorocyclohexyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(-c2c3c4cccc(Cl)c4n2-3)cccc1C1CCC(Cl)CC1
InChIInChI=1S/C20H18Cl2N2O2S/c21-12-9-7-11(8-10-12)13-3-1-5-15(20(13)27(23,25)26)19-18-14-4-2-6-16(22)17(14)24(18)19/h1-6,11-12H,7-10H2,(H2,23,25,26)
InChIKeyVDBZVRCTOUBTMR-UHFFFAOYSA-N
MW421.35 g/mol
LogP5.18
Rot. Bonds3

About 2-(5-chloro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4,8-tetraen-8-yl)-6-(4-chlorocyclohexyl)benzenesulfonamide

2-(5-chloro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4,8-tetraen-8-yl)-6-(4-chlorocyclohexyl)benzenesulfonamide (PubChem CID 174573514) has the molecular formula C20H18Cl2N2O2S and a molecular weight of 421.35 g/mol. Its IUPAC name is 2-(5-chloro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4,8-tetraen-8-yl)-6-(4-chlorocyclohexyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(5-chloro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4,8-tetraen-8-yl)-6-(4-chlorocyclohexyl)benzenesulfonamide
PubChem CID174573514
Molecular FormulaC20H18Cl2N2O2S
Molecular Weight421.35 g/mol
Exact Mass420.05
IUPAC Name2-(5-chloro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4,8-tetraen-8-yl)-6-(4-chlorocyclohexyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(-c2c3c4cccc(Cl)c4n2-3)cccc1C1CCC(Cl)CC1
InChIInChI=1S/C20H18Cl2N2O2S/c21-12-9-7-11(8-10-12)13-3-1-5-15(20(13)27(23,25)26)19-18-14-4-2-6-16(22)17(14)24(18)19/h1-6,11-12H,7-10H2,(H2,23,25,26)
InChIKeyVDBZVRCTOUBTMR-UHFFFAOYSA-N
XLogP5.18
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4,8-tetraen-8-yl)-6-(4-chlorocyclohexyl)benzenesulfonamide?
The IUPAC name of 2-(5-chloro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4,8-tetraen-8-yl)-6-(4-chlorocyclohexyl)benzenesulfonamide (CID 174573514) is 2-(5-chloro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4,8-tetraen-8-yl)-6-(4-chlorocyclohexyl)benzenesulfonamide.
What is the SMILES notation for 2-(5-chloro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4,8-tetraen-8-yl)-6-(4-chlorocyclohexyl)benzenesulfonamide?
The canonical SMILES for 2-(5-chloro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4,8-tetraen-8-yl)-6-(4-chlorocyclohexyl)benzenesulfonamide is NS(=O)(=O)c1c(-c2c3c4cccc(Cl)c4n2-3)cccc1C1CCC(Cl)CC1.
What is the InChIKey of 2-(5-chloro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4,8-tetraen-8-yl)-6-(4-chlorocyclohexyl)benzenesulfonamide?
The InChIKey is VDBZVRCTOUBTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2S/c21-12-9-7-11(8-10-12)13-3-1-5-15(20(13)27(23,25)26)19-18-14-4-2-6-16(22)17(14)24(18)19/h1-6,11-12H,7-10H2,(H2,23,25,26).
What are the key properties of 2-(5-chloro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4,8-tetraen-8-yl)-6-(4-chlorocyclohexyl)benzenesulfonamide?
2-(5-chloro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4,8-tetraen-8-yl)-6-(4-chlorocyclohexyl)benzenesulfonamide has a molecular weight of 421.35 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4,8-tetraen-8-yl)-6-(4-chlorocyclohexyl)benzenesulfonamide is sourced from PubChem (CID 174573514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).