4-chloro-N-[3-[(Z)-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]benzenesulfonamide

C28H21Cl2NO2S — CID 59770556

IUPAC4-chloro-N-[3-[(Z)-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(/C=C2/c3ccccc3CCc3cc(Cl)ccc32)c1)c1ccc(Cl)cc1
InChIInChI=1S/C28H21Cl2NO2S/c29-22-10-13-25(14-11-22)34(32,33)31-24-6-3-4-19(16-24)17-28-26-7-2-1-5-20(26)8-9-21-18-23(30)12-15-27(21)28/h1-7,10-18,31H,8-9H2/b28-17-
InChIKeyYPJNUSVHBVDUAY-QRQIAZFYSA-N
MW506.45 g/mol
LogP7.48
Rot. Bonds4

About 4-chloro-N-[3-[(Z)-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]benzenesulfonamide

4-chloro-N-[3-[(Z)-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]benzenesulfonamide (PubChem CID 59770556) has the molecular formula C28H21Cl2NO2S and a molecular weight of 506.45 g/mol. Its IUPAC name is 4-chloro-N-[3-[(Z)-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(Z)-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]benzenesulfonamide
PubChem CID59770556
Molecular FormulaC28H21Cl2NO2S
Molecular Weight506.45 g/mol
Exact Mass505.07
IUPAC Name4-chloro-N-[3-[(Z)-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(/C=C2/c3ccccc3CCc3cc(Cl)ccc32)c1)c1ccc(Cl)cc1
InChIInChI=1S/C28H21Cl2NO2S/c29-22-10-13-25(14-11-22)34(32,33)31-24-6-3-4-19(16-24)17-28-26-7-2-1-5-20(26)8-9-21-18-23(30)12-15-27(21)28/h1-7,10-18,31H,8-9H2/b28-17-
InChIKeyYPJNUSVHBVDUAY-QRQIAZFYSA-N
XLogP7.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-chloro-N-[3-[(Z)-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]benzenesulfonamide with MolForge

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Related Compounds

N-[3-[(E)-(6-chloro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide
CID 59770330
N-[3-[(13-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)methyl]phenyl]methanesulfonamide
CID 76837851
N-[3-[(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 76837882
methyl 2-[[3-(methanesulfonamido)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 72556989
N-[3-[(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide
CID 59770061
N-[3-[(E)-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 59770376
N-[3-[[7-(difluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide
CID 72556957
N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]sulfamoyl chloride
CID 142906810
(2Z)-2-[(3-chlorophenyl)methylidene]-7-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 58613380
N-[3-[(E)-[6-(2-morpholin-4-ylethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]phenyl]methanesulfonamide
CID 59770363
N-[3-[(6-methoxy-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]phenyl]methanesulfonamide
CID 72556948
4-chloro-N-phenylbenzenesulfonamide;ethane
CID 91229233

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(Z)-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[(Z)-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]benzenesulfonamide (CID 59770556) is 4-chloro-N-[3-[(Z)-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[(Z)-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[(Z)-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(/C=C2/c3ccccc3CCc3cc(Cl)ccc32)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-[(Z)-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]benzenesulfonamide?
The InChIKey is YPJNUSVHBVDUAY-QRQIAZFYSA-N. The full InChI is InChI=1S/C28H21Cl2NO2S/c29-22-10-13-25(14-11-22)34(32,33)31-24-6-3-4-19(16-24)17-28-26-7-2-1-5-20(26)8-9-21-18-23(30)12-15-27(21)28/h1-7,10-18,31H,8-9H2/b28-17-.
What are the key properties of 4-chloro-N-[3-[(Z)-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]benzenesulfonamide?
4-chloro-N-[3-[(Z)-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]benzenesulfonamide has a molecular weight of 506.45 g/mol, XLogP of 7.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(Z)-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 59770556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).