4-chloro-5-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)benzenesulfonamide

C23H20ClNO2S — CID 59770403

IUPAC4-chloro-5-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)benzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)c(C=C2c3ccccc3CCc3ccccc32)cc1Cl
InChIInChI=1S/C23H20ClNO2S/c1-15-12-23(28(25,26)27)18(14-22(15)24)13-21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-9,12-14H,10-11H2,1H3,(H2,25,26,27)
InChIKeyOIYLAPAAKKGQTH-UHFFFAOYSA-N
MW409.94 g/mol
LogP4.98
Rot. Bonds2

About 4-chloro-5-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)benzenesulfonamide

4-chloro-5-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)benzenesulfonamide (PubChem CID 59770403) has the molecular formula C23H20ClNO2S and a molecular weight of 409.94 g/mol. Its IUPAC name is 4-chloro-5-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-5-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)benzenesulfonamide
PubChem CID59770403
Molecular FormulaC23H20ClNO2S
Molecular Weight409.94 g/mol
Exact Mass409.09
IUPAC Name4-chloro-5-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)benzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)c(C=C2c3ccccc3CCc3ccccc32)cc1Cl
InChIInChI=1S/C23H20ClNO2S/c1-15-12-23(28(25,26)27)18(14-22(15)24)13-21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-9,12-14H,10-11H2,1H3,(H2,25,26,27)
InChIKeyOIYLAPAAKKGQTH-UHFFFAOYSA-N
XLogP4.98
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 54.98
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'}

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Related Compounds

2-[(2-methylphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 59769953
S-[4-chloro-5-methyl-2-[(E)-[7-methyl-6-[(Z)-prop-1-enyl]-8,9-dihydrobenzo[7]annulen-5-ylidene]methyl]phenyl]thiohydroxylamine
CID 142906467
2,5-dichloro-4-methylbenzenesulfonamide
CID 104727916
4-chloro-2-fluoro-5-methylbenzenesulfonamide
CID 71106537
(2Z)-2-[(3-chlorophenyl)methylidene]-7-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 58613380
2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 101437430
2-chloro-3-methylanthracene-9,10-dione;2,3-dichloroanthracene-9,10-dione
CID 162025224
1-chloro-2-methyl-4-[2-(2-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917399
N-[4-[(Z)-(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]methanesulfonamide
CID 59770362
2-[(2,4-dichlorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 711408
2-[6-(4-chloro-3-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 67654916
N-[3-[(Z)-(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]methanesulfonamide
CID 59770305

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-5-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)benzenesulfonamide (CID 59770403) is 4-chloro-5-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-5-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-5-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)benzenesulfonamide is Cc1cc(S(N)(=O)=O)c(C=C2c3ccccc3CCc3ccccc32)cc1Cl.
What is the InChIKey of 4-chloro-5-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)benzenesulfonamide?
The InChIKey is OIYLAPAAKKGQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO2S/c1-15-12-23(28(25,26)27)18(14-22(15)24)13-21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-9,12-14H,10-11H2,1H3,(H2,25,26,27).
What are the key properties of 4-chloro-5-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)benzenesulfonamide?
4-chloro-5-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)benzenesulfonamide has a molecular weight of 409.94 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)benzenesulfonamide is sourced from PubChem (CID 59770403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).